Showing metabocard for Bacitracin (HMDB0014764)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0014764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacitracin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacitracin is a mixture of related cyclic polypeptides produced by organisms of the licheniformis group of Bacillus subtilis var Tracy. Its unique name derives from the fact that the bacillus producing it was first isolated in 1943 from a knee scrape from a girl named Margaret Tracy. As a toxic and difficult-to-use antibiotic, bacitracin doesn't work well orally. However, it is very effective topically. Bacitracin is synthesised via the so-called nonribosomal peptide synthetases (NRPSs), which means that ribosomes are not involved in its synthesis. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0014764 (Bacitracin)Mrv0541 02231214492D 100103 0 0 1 0 999 V2000 14.4329 -12.5210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.2579 -12.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5054 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8454 -11.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1854 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7416 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2067 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9492 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6505 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3518 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -11.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4968 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2393 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9406 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6419 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3844 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0857 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7869 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4881 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9319 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -10.4996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1854 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7829 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7829 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2067 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3518 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4968 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6419 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7869 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9319 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5680 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2692 -9.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9705 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2692 -8.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3518 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9406 -10.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2393 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6419 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2393 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0857 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3345 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3345 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -13.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0770 -13.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0770 -14.5010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3345 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3345 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -14.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9319 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1894 -16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9319 -14.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4750 -15.7385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7605 -16.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -16.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3712 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9451 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9451 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -8.8496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7535 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 -10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7635 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7915 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 -14.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2315 -14.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 -14.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9461 -13.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2206 -13.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5061 -13.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3477 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4338 -18.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2393 -18.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6511 -17.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1000 -17.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3315 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6170 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -14.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9025 -16.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3315 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -18.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9025 -16.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3712 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4750 -14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6566 -14.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -14.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 -14.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -13.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 3 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 8 29 2 0 0 0 0 11 30 2 0 0 0 0 14 31 2 0 0 0 0 17 32 2 0 0 0 0 20 33 2 0 0 0 0 23 34 2 0 0 0 0 10 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 13 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 16 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 6 0 0 0 45 47 1 0 0 0 0 19 48 1 6 0 0 0 22 49 1 6 0 0 0 50 24 1 1 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 48 66 1 0 0 0 0 49 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 50 70 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 54 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 75 80 1 0 0 0 0 58 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 82 86 2 0 0 0 0 64 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 87 91 1 1 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 66 95 1 0 0 0 0 62 96 1 1 0 0 0 95 97 1 0 0 0 0 89 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 M END 3D MOL for HMDB0014764 (Bacitracin)HMDB0014764
RDKit 3D
Bacitracin
203206 0 0 0 0 0 0 0 0999 V2000
17.3795 -0.1960 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3687 0.5142 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1358 0.3030 -1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3467 1.0724 -2.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8559 0.8339 -0.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9290 2.2942 -0.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4239 0.2381 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8099 -0.8369 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4888 -1.2307 1.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1034 -0.7912 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6985 -1.1333 3.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2889 -0.0476 1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9740 0.3415 1.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7296 1.7887 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9807 2.7155 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3917 2.7496 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9923 2.5525 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9375 -0.2705 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3914 -0.8647 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5750 -0.1731 1.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4399 -0.6851 0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6507 -1.6245 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3598 -3.8046 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 -3.4896 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 -5.0309 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 0.2613 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 1.4470 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1181 -0.0291 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 1.0108 -0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8765 0.3936 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -0.2670 1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5481 -0.1635 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5978 0.8973 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 1.4186 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 0.9599 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 1.4131 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 2.7595 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 3.8672 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 4.7924 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 4.0407 -0.7387 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4407 5.2707 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 6.5331 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 7.7752 -1.6802 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 6.5857 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8315 4.0777 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7389 3.1641 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4096 2.6650 2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0245 2.6691 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1203 3.3858 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0052 4.8270 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1486 5.3864 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9476 5.6490 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1600 2.7447 -0.8092 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3158 1.7061 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8780 1.9955 -2.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9086 0.3613 -1.4994 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2356 0.4404 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2447 1.2054 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5241 2.5451 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5473 2.7507 -2.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.9215 1.5690 -2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1308 0.6390 -2.4245 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0432 -0.7040 -1.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9358 -0.8947 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -0.8694 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7140 -1.1182 1.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8071 -1.5953 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4349 -2.8679 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9199 -3.9230 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3928 -5.1852 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4339 -5.4984 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9671 -4.5146 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4628 -3.2387 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 -1.8132 1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9509 -1.3332 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8689 1.4266 -1.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3575 0.3692 -2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 2.8042 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 3.8498 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4223 -0.6071 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6835 0.9786 2.0890 S 0 0 0 0 0 0 0 0 0 0 0 0
16.5606 -0.9117 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5159 0.5227 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3273 -0.8378 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5755 1.6098 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2650 0.1418 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9722 -0.7620 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2448 0.6657 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4272 1.0103 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5222 2.1112 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0726 0.6081 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3860 2.7634 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4531 2.5573 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5626 -2.3495 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6776 0.1918 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7344 -0.1523 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 1.8965 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2544 2.1930 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7658 3.7518 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5156 2.2643 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9689 2.4120 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3143 1.7561 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9366 3.4925 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3194 0.3910 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 -1.4393 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 -1.1261 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6423 -1.8018 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2508 -2.9632 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3035 -3.5646 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 -5.0340 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -0.9697 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 1.9185 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 0.9728 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 -0.4602 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 0.4870 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 1.7553 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 1.2220 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 2.5447 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 1.4038 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -0.1283 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 0.6791 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 1.4564 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 2.9334 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5108 3.1176 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 5.3784 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 5.1716 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8247 7.9001 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4659 8.5933 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 4.9203 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0571 1.5594 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1189 3.0299 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9001 3.2212 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6755 6.1188 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1432 3.7409 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3006 0.1021 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2122 0.8407 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6050 -0.6148 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0018 3.3110 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9707 3.6777 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7271 1.4500 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3080 -1.6464 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5378 -0.0550 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6197 -0.8156 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3933 -1.5288 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0980 -3.7292 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9946 -5.9853 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8425 -6.5125 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8015 -4.7602 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8998 -2.4997 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 -1.3005 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 -2.7295 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0889 -3.3002 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -3.7545 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5729 -5.0189 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -5.3938 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1140 -4.6385 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1123 -5.4320 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6101 -6.3474 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8840 -7.0431 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 -7.0058 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 -5.4956 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 -2.3730 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -4.2380 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 -4.6284 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -3.4773 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 -2.4876 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -0.9398 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -1.2735 4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -1.4050 4.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -2.9609 4.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 -3.3901 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 1.6173 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -0.0152 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 -0.5693 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 0.7193 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 3.0420 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 2.9910 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2519 3.5113 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 4.8195 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 3.8757 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3542 -1.1760 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8691 -0.4488 3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
21 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
42 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
50 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
58 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
68 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
79 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
87 92 1 0
92 93 1 0
93 94 2 0
30 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
9 99 1 0
99100 1 0
100 7 1 0
93 34 1 0
64 60 1 0
75 70 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
6112 1 0
9113 1 6
12114 1 0
13115 1 1
14116 1 0
14117 1 0
15118 1 0
16119 1 0
16120 1 0
16121 1 0
17122 1 0
17123 1 0
17124 1 0
20125 1 0
21126 1 1
22127 1 0
22128 1 0
23129 1 0
23130 1 0
26131 1 0
29132 1 0
30133 1 1
33134 1 0
34135 1 1
35136 1 0
35137 1 0
36138 1 0
36139 1 0
37140 1 0
37141 1 0
38142 1 0
38143 1 0
39144 1 0
42145 1 6
43146 1 0
43147 1 0
45148 1 0
45149 1 0
47150 1 0
50151 1 1
51152 1 0
51153 1 0
54154 1 0
55155 1 0
58156 1 6
59157 1 0
59158 1 0
61159 1 0
62160 1 0
63161 1 0
65162 1 0
68163 1 1
69164 1 0
69165 1 0
71166 1 0
72167 1 0
73168 1 0
74169 1 0
75170 1 0
76171 1 0
79172 1 6
80173 1 6
81174 1 0
81175 1 0
81176 1 0
82177 1 0
82178 1 0
83179 1 0
83180 1 0
83181 1 0
84182 1 0
87183 1 1
88184 1 0
88185 1 0
89186 1 0
89187 1 0
90188 1 0
90189 1 0
91190 1 0
91191 1 0
92192 1 0
95193 1 6
96194 1 0
96195 1 0
96196 1 0
97197 1 0
97198 1 0
98199 1 0
98200 1 0
98201 1 0
99202 1 0
99203 1 0
M END
3D SDF for HMDB0014764 (Bacitracin)
Mrv0541 02231214492D
100103 0 0 1 0 999 V2000
14.4329 -12.5210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.2579 -12.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5054 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8454 -11.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1854 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4842 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7416 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2067 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9492 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6505 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3518 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0943 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7955 -11.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4968 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2393 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9406 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.6419 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3844 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0857 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.7869 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4881 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2307 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.9319 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4842 -10.4996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1854 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7829 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7829 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2067 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3518 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4968 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6419 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7869 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9319 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5680 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2692 -9.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9705 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2692 -8.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7955 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0943 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0943 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3518 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7955 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9406 -10.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.2393 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6419 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2393 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0857 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2307 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3345 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.3345 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -13.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0770 -13.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0770 -14.5010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.3345 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3345 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -14.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.9319 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1894 -16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9319 -14.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4750 -15.7385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7605 -16.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0460 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7605 -16.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3712 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9451 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9451 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2307 -8.8496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0490 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.7535 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0490 -10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7635 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7915 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5060 -14.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2315 -14.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 -14.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9461 -13.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2206 -13.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5061 -13.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3477 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4338 -18.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.2393 -18.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6511 -17.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1000 -17.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3315 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.6170 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6170 -14.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9025 -16.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3315 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6170 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6170 -18.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9025 -16.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3712 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4750 -14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6566 -14.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7605 -14.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0460 -14.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7605 -13.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
3 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
8 29 2 0 0 0 0
11 30 2 0 0 0 0
14 31 2 0 0 0 0
17 32 2 0 0 0 0
20 33 2 0 0 0 0
23 34 2 0 0 0 0
10 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
13 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 6 0 0 0
45 47 1 0 0 0 0
19 48 1 6 0 0 0
22 49 1 6 0 0 0
50 24 1 1 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
48 66 1 0 0 0 0
49 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
50 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
54 74 1 6 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
75 80 1 0 0 0 0
58 81 1 1 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
82 86 2 0 0 0 0
64 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
87 91 1 1 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
66 95 1 0 0 0 0
62 96 1 1 0 0 0
95 97 1 0 0 0 0
89 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0014764
> <DATABASE_NAME>
hmdb
> <SMILES>
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
> <INCHI_KEY>
CLKOFPXJLQSYAH-ABRJDSQDSA-N
> <FORMULA>
C66H103N17O16S
> <MOLECULAR_WEIGHT>
1422.693
> <EXACT_MASS>
1421.748941023
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
147.14847372555454
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-2.89
> <JCHEM_LOGP>
-6.83751987876902
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8138918645352446
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190400113632475
> <JCHEM_PKA_STRONGEST_BASIC>
9.628972696215001
> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999998
> <JCHEM_REFRACTIVITY>
363.1393000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
baciguent
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0014764 (Bacitracin)HMDB0014764
RDKit 3D
Bacitracin
203206 0 0 0 0 0 0 0 0999 V2000
17.3795 -0.1960 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3687 0.5142 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1358 0.3030 -1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.4223 -0.6071 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6835 0.9786 2.0890 S 0 0 0 0 0 0 0 0 0 0 0 0
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8.2508 -2.9632 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4888 -5.0340 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3766 1.9185 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0014764 (Bacitracin)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 S UNK 0 26.941 -23.373 0.000 0.00 0.00 S+0 HETATM 2 C UNK 0 28.481 -23.373 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.943 -21.909 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 27.711 -20.985 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 26.479 -21.909 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 25.171 -21.139 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 23.784 -21.909 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 30.253 -21.139 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 31.639 -21.909 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 32.948 -21.139 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 34.257 -21.909 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 35.643 -21.139 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 36.952 -21.909 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 38.261 -21.139 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 39.647 -21.909 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 40.956 -21.139 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 42.265 -21.909 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 43.651 -21.139 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 44.960 -21.909 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 46.269 -21.139 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 47.578 -21.909 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 48.964 -21.139 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 50.273 -21.909 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 51.582 -21.139 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 25.171 -19.599 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.479 -18.829 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.861 -18.829 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.861 -17.289 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 30.253 -19.599 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 34.257 -23.449 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 38.261 -19.599 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 42.265 -23.449 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 46.269 -19.599 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 50.273 -23.449 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 32.794 -18.983 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 34.103 -18.213 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 35.412 -18.983 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 34.103 -16.673 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 36.952 -23.449 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 35.643 -24.219 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 35.643 -25.759 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 34.257 -26.529 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 36.952 -26.529 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 40.956 -19.599 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 39.647 -18.829 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 42.265 -18.829 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 39.647 -17.289 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 44.960 -23.449 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 48.964 -19.599 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 52.891 -21.909 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 52.891 -24.219 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 51.582 -24.989 0.000 0.00 0.00 O+0 HETATM 53 N UNK 0 54.277 -24.989 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 54.277 -27.069 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 52.891 -27.839 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 52.891 -29.379 0.000 0.00 0.00 N+0 HETATM 57 O UNK 0 51.582 -27.069 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 51.582 -30.149 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 50.273 -29.379 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 48.887 -30.149 0.000 0.00 0.00 N+0 HETATM 61 O UNK 0 50.273 -27.839 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 47.553 -29.379 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 46.220 -30.149 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 44.886 -29.379 0.000 0.00 0.00 N+0 HETATM 65 O UNK 0 46.220 -31.689 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 43.626 -24.219 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 50.298 -18.829 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 50.298 -17.289 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 48.964 -16.519 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 54.225 -21.139 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 55.540 -21.899 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 54.225 -19.600 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 55.559 -18.829 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 55.611 -27.839 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 56.945 -27.069 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 58.299 -27.851 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 59.633 -27.081 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 59.633 -25.541 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 58.278 -24.759 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 56.945 -25.528 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 51.582 -31.689 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 52.916 -32.459 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 53.076 -33.988 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 54.580 -34.307 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 55.349 -32.976 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 54.320 -31.833 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 43.552 -30.149 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 42.218 -29.379 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 42.218 -27.839 0.000 0.00 0.00 N+0 HETATM 90 O UNK 0 40.885 -30.149 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 43.552 -31.689 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 42.218 -32.459 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 42.218 -33.999 0.000 0.00 0.00 O+0 HETATM 94 N UNK 0 40.885 -31.689 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 43.626 -25.759 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 47.553 -27.223 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 42.292 -26.529 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 46.220 -26.453 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 44.886 -27.223 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 46.220 -24.913 0.000 0.00 0.00 O+0 CONECT 1 2 5 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 1 6 CONECT 6 5 7 25 CONECT 7 6 CONECT 8 3 9 29 CONECT 9 8 10 CONECT 10 9 11 35 CONECT 11 10 12 30 CONECT 12 11 13 CONECT 13 12 14 39 CONECT 14 13 15 31 CONECT 15 14 16 CONECT 16 15 17 44 CONECT 17 16 18 32 CONECT 18 17 19 CONECT 19 18 20 48 CONECT 20 19 21 33 CONECT 21 20 22 CONECT 22 21 23 49 CONECT 23 22 24 34 CONECT 24 23 50 CONECT 25 6 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 CONECT 29 8 CONECT 30 11 CONECT 31 14 CONECT 32 17 CONECT 33 20 CONECT 34 23 CONECT 35 10 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 13 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 16 45 46 CONECT 45 44 47 CONECT 46 44 CONECT 47 45 CONECT 48 19 66 CONECT 49 22 67 CONECT 50 24 51 70 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 74 CONECT 55 54 56 57 CONECT 56 55 58 CONECT 57 55 CONECT 58 56 59 81 CONECT 59 58 60 61 CONECT 60 59 62 CONECT 61 59 CONECT 62 60 63 96 CONECT 63 62 64 65 CONECT 64 63 87 CONECT 65 63 CONECT 66 48 95 CONECT 67 49 68 CONECT 68 67 69 CONECT 69 68 CONECT 70 50 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 CONECT 74 54 75 CONECT 75 74 76 80 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 75 CONECT 81 58 82 CONECT 82 81 83 86 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 82 CONECT 87 64 88 91 CONECT 88 87 89 90 CONECT 89 88 97 CONECT 90 88 CONECT 91 87 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 66 97 CONECT 96 62 98 CONECT 97 95 89 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 MASTER 0 0 0 0 0 0 0 0 100 0 206 0 END 3D PDB for HMDB0014764 (Bacitracin)COMPND HMDB0014764 HETATM 1 C1 UNL 1 17.379 -0.196 0.729 1.00 0.00 C HETATM 2 C2 UNL 1 17.369 0.514 -0.589 1.00 0.00 C HETATM 3 C3 UNL 1 16.136 0.303 -1.384 1.00 0.00 C HETATM 4 C4 UNL 1 16.347 1.072 -2.733 1.00 0.00 C HETATM 5 C5 UNL 1 14.856 0.834 -0.819 1.00 0.00 C HETATM 6 N1 UNL 1 14.929 2.294 -0.625 1.00 0.00 N HETATM 7 C6 UNL 1 14.424 0.238 0.445 1.00 0.00 C HETATM 8 N2 UNL 1 13.810 -0.837 0.685 1.00 0.00 N HETATM 9 C7 UNL 1 13.489 -1.231 1.961 1.00 0.00 C HETATM 10 C8 UNL 1 12.103 -0.791 2.303 1.00 0.00 C HETATM 11 O1 UNL 1 11.698 -1.133 3.460 1.00 0.00 O HETATM 12 N3 UNL 1 11.289 -0.048 1.413 1.00 0.00 N HETATM 13 C9 UNL 1 9.974 0.342 1.782 1.00 0.00 C HETATM 14 C10 UNL 1 9.730 1.789 1.996 1.00 0.00 C HETATM 15 C11 UNL 1 9.981 2.715 0.870 1.00 0.00 C HETATM 16 C12 UNL 1 11.392 2.750 0.364 1.00 0.00 C HETATM 17 C13 UNL 1 8.992 2.553 -0.279 1.00 0.00 C HETATM 18 C14 UNL 1 8.938 -0.271 0.856 1.00 0.00 C HETATM 19 O2 UNL 1 9.391 -0.865 -0.144 1.00 0.00 O HETATM 20 N4 UNL 1 7.575 -0.173 1.120 1.00 0.00 N HETATM 21 C15 UNL 1 6.440 -0.685 0.435 1.00 0.00 C HETATM 22 C16 UNL 1 6.651 -1.625 -0.694 1.00 0.00 C HETATM 23 C17 UNL 1 7.233 -2.959 -0.392 1.00 0.00 C HETATM 24 C18 UNL 1 6.360 -3.805 0.483 1.00 0.00 C HETATM 25 O3 UNL 1 5.225 -3.490 0.856 1.00 0.00 O HETATM 26 O4 UNL 1 6.883 -5.031 0.892 1.00 0.00 O HETATM 27 C19 UNL 1 5.330 0.261 0.242 1.00 0.00 C HETATM 28 O5 UNL 1 5.490 1.447 0.701 1.00 0.00 O HETATM 29 N5 UNL 1 4.118 -0.029 -0.399 1.00 0.00 N HETATM 30 C20 UNL 1 3.093 1.011 -0.525 1.00 0.00 C HETATM 31 C21 UNL 1 1.876 0.394 0.029 1.00 0.00 C HETATM 32 O6 UNL 1 2.035 -0.267 1.134 1.00 0.00 O HETATM 33 N6 UNL 1 0.627 0.487 -0.569 1.00 0.00 N HETATM 34 C22 UNL 1 -0.548 -0.163 0.053 1.00 0.00 C HETATM 35 C23 UNL 1 -1.598 0.897 0.141 1.00 0.00 C HETATM 36 C24 UNL 1 -2.099 1.419 -1.159 1.00 0.00 C HETATM 37 C25 UNL 1 -3.517 0.960 -1.454 1.00 0.00 C HETATM 38 C26 UNL 1 -4.465 1.413 -0.353 1.00 0.00 C HETATM 39 N7 UNL 1 -4.123 2.760 0.088 1.00 0.00 N HETATM 40 C27 UNL 1 -4.737 3.867 -0.551 1.00 0.00 C HETATM 41 O7 UNL 1 -3.973 4.792 -1.002 1.00 0.00 O HETATM 42 C28 UNL 1 -6.199 4.041 -0.739 1.00 0.00 C HETATM 43 C29 UNL 1 -6.441 5.271 -1.557 1.00 0.00 C HETATM 44 C30 UNL 1 -5.952 6.533 -0.989 1.00 0.00 C HETATM 45 N8 UNL 1 -6.082 7.775 -1.680 1.00 0.00 N HETATM 46 O8 UNL 1 -5.397 6.586 0.129 1.00 0.00 O HETATM 47 N9 UNL 1 -6.831 4.078 0.564 1.00 0.00 N HETATM 48 C31 UNL 1 -7.739 3.164 1.119 1.00 0.00 C HETATM 49 O9 UNL 1 -7.410 2.665 2.266 1.00 0.00 O HETATM 50 C32 UNL 1 -9.025 2.669 0.607 1.00 0.00 C HETATM 51 C33 UNL 1 -10.120 3.386 1.375 1.00 0.00 C HETATM 52 C34 UNL 1 -10.005 4.827 1.145 1.00 0.00 C HETATM 53 O10 UNL 1 -9.149 5.386 0.446 1.00 0.00 O HETATM 54 O11 UNL 1 -10.948 5.649 1.770 1.00 0.00 O HETATM 55 N10 UNL 1 -9.160 2.745 -0.809 1.00 0.00 N HETATM 56 C35 UNL 1 -9.316 1.706 -1.736 1.00 0.00 C HETATM 57 O12 UNL 1 -8.878 1.995 -2.922 1.00 0.00 O HETATM 58 C36 UNL 1 -9.909 0.361 -1.499 1.00 0.00 C HETATM 59 C37 UNL 1 -11.236 0.440 -0.781 1.00 0.00 C HETATM 60 C38 UNL 1 -12.245 1.205 -1.563 1.00 0.00 C HETATM 61 C39 UNL 1 -12.524 2.545 -1.597 1.00 0.00 C HETATM 62 N11 UNL 1 -13.547 2.751 -2.457 1.00 0.00 N HETATM 63 C40 UNL 1 -13.922 1.569 -2.968 1.00 0.00 C HETATM 64 N12 UNL 1 -13.131 0.639 -2.425 1.00 0.00 N HETATM 65 N13 UNL 1 -9.043 -0.704 -1.138 1.00 0.00 N HETATM 66 C41 UNL 1 -7.936 -0.895 -0.338 1.00 0.00 C HETATM 67 O13 UNL 1 -6.798 -0.869 -0.997 1.00 0.00 O HETATM 68 C42 UNL 1 -7.714 -1.118 1.088 1.00 0.00 C HETATM 69 C43 UNL 1 -8.807 -1.595 1.954 1.00 0.00 C HETATM 70 C44 UNL 1 -9.435 -2.868 1.796 1.00 0.00 C HETATM 71 C45 UNL 1 -8.920 -3.923 2.581 1.00 0.00 C HETATM 72 C46 UNL 1 -9.393 -5.185 2.536 1.00 0.00 C HETATM 73 C47 UNL 1 -10.434 -5.498 1.691 1.00 0.00 C HETATM 74 C48 UNL 1 -10.967 -4.515 0.912 1.00 0.00 C HETATM 75 C49 UNL 1 -10.463 -3.239 0.981 1.00 0.00 C HETATM 76 N14 UNL 1 -6.451 -1.813 1.353 1.00 0.00 N HETATM 77 C50 UNL 1 -5.923 -3.022 0.910 1.00 0.00 C HETATM 78 O14 UNL 1 -5.807 -3.962 1.828 1.00 0.00 O HETATM 79 C51 UNL 1 -5.436 -3.530 -0.378 1.00 0.00 C HETATM 80 C52 UNL 1 -6.442 -4.148 -1.289 1.00 0.00 C HETATM 81 C53 UNL 1 -5.760 -4.645 -2.576 1.00 0.00 C HETATM 82 C54 UNL 1 -7.406 -5.123 -0.758 1.00 0.00 C HETATM 83 C55 UNL 1 -6.944 -6.381 -0.148 1.00 0.00 C HETATM 84 N15 UNL 1 -4.326 -4.491 -0.204 1.00 0.00 N HETATM 85 C56 UNL 1 -2.977 -4.239 -0.202 1.00 0.00 C HETATM 86 O15 UNL 1 -2.181 -5.004 -0.857 1.00 0.00 O HETATM 87 C57 UNL 1 -2.277 -3.105 0.523 1.00 0.00 C HETATM 88 C58 UNL 1 -1.718 -3.761 1.764 1.00 0.00 C HETATM 89 C59 UNL 1 -0.968 -2.884 2.689 1.00 0.00 C HETATM 90 C60 UNL 1 -1.740 -1.745 3.259 1.00 0.00 C HETATM 91 N16 UNL 1 -2.902 -2.209 4.031 1.00 0.00 N HETATM 92 N17 UNL 1 -1.236 -2.633 -0.368 1.00 0.00 N HETATM 93 C61 UNL 1 -0.951 -1.333 -0.783 1.00 0.00 C HETATM 94 O16 UNL 1 -1.025 -1.047 -2.040 1.00 0.00 O HETATM 95 C62 UNL 1 2.869 1.427 -1.950 1.00 0.00 C HETATM 96 C63 UNL 1 2.358 0.369 -2.858 1.00 0.00 C HETATM 97 C64 UNL 1 2.284 2.804 -2.102 1.00 0.00 C HETATM 98 C65 UNL 1 3.239 3.850 -1.491 1.00 0.00 C HETATM 99 C66 UNL 1 14.422 -0.607 2.990 1.00 0.00 C HETATM 100 S1 UNL 1 14.684 0.979 2.089 1.00 0.00 S HETATM 101 H1 UNL 1 16.561 -0.912 0.869 1.00 0.00 H HETATM 102 H2 UNL 1 17.516 0.523 1.569 1.00 0.00 H HETATM 103 H3 UNL 1 18.327 -0.838 0.811 1.00 0.00 H HETATM 104 H4 UNL 1 17.576 1.610 -0.468 1.00 0.00 H HETATM 105 H5 UNL 1 18.265 0.142 -1.178 1.00 0.00 H HETATM 106 H6 UNL 1 15.972 -0.762 -1.636 1.00 0.00 H HETATM 107 H7 UNL 1 17.245 0.666 -3.212 1.00 0.00 H HETATM 108 H8 UNL 1 15.427 1.010 -3.315 1.00 0.00 H HETATM 109 H9 UNL 1 16.522 2.111 -2.443 1.00 0.00 H HETATM 110 H10 UNL 1 14.073 0.608 -1.592 1.00 0.00 H HETATM 111 H11 UNL 1 14.386 2.763 -1.398 1.00 0.00 H HETATM 112 H12 UNL 1 14.453 2.557 0.268 1.00 0.00 H HETATM 113 H13 UNL 1 13.563 -2.350 2.013 1.00 0.00 H HETATM 114 H14 UNL 1 11.678 0.192 0.488 1.00 0.00 H HETATM 115 H15 UNL 1 9.734 -0.152 2.778 1.00 0.00 H HETATM 116 H16 UNL 1 8.638 1.897 2.264 1.00 0.00 H HETATM 117 H17 UNL 1 10.254 2.193 2.897 1.00 0.00 H HETATM 118 H18 UNL 1 9.766 3.752 1.267 1.00 0.00 H HETATM 119 H19 UNL 1 11.716 3.820 0.148 1.00 0.00 H HETATM 120 H20 UNL 1 12.140 2.413 1.111 1.00 0.00 H HETATM 121 H21 UNL 1 11.516 2.264 -0.639 1.00 0.00 H HETATM 122 H22 UNL 1 7.969 2.412 0.115 1.00 0.00 H HETATM 123 H23 UNL 1 9.314 1.756 -0.987 1.00 0.00 H HETATM 124 H24 UNL 1 8.937 3.492 -0.899 1.00 0.00 H HETATM 125 H25 UNL 1 7.319 0.391 2.012 1.00 0.00 H HETATM 126 H26 UNL 1 5.979 -1.439 1.242 1.00 0.00 H HETATM 127 H27 UNL 1 7.227 -1.126 -1.536 1.00 0.00 H HETATM 128 H28 UNL 1 5.642 -1.802 -1.169 1.00 0.00 H HETATM 129 H29 UNL 1 8.251 -2.963 0.001 1.00 0.00 H HETATM 130 H30 UNL 1 7.303 -3.565 -1.362 1.00 0.00 H HETATM 131 H31 UNL 1 7.489 -5.034 1.695 1.00 0.00 H HETATM 132 H32 UNL 1 3.928 -0.970 -0.781 1.00 0.00 H HETATM 133 H33 UNL 1 3.377 1.918 0.041 1.00 0.00 H HETATM 134 H34 UNL 1 0.447 0.973 -1.443 1.00 0.00 H HETATM 135 H35 UNL 1 -0.230 -0.460 1.055 1.00 0.00 H HETATM 136 H36 UNL 1 -2.451 0.487 0.721 1.00 0.00 H HETATM 137 H37 UNL 1 -1.225 1.755 0.770 1.00 0.00 H HETATM 138 H38 UNL 1 -1.481 1.222 -2.039 1.00 0.00 H HETATM 139 H39 UNL 1 -2.181 2.545 -1.074 1.00 0.00 H HETATM 140 H40 UNL 1 -3.810 1.404 -2.422 1.00 0.00 H HETATM 141 H41 UNL 1 -3.613 -0.128 -1.542 1.00 0.00 H HETATM 142 H42 UNL 1 -4.485 0.679 0.468 1.00 0.00 H HETATM 143 H43 UNL 1 -5.474 1.456 -0.797 1.00 0.00 H HETATM 144 H44 UNL 1 -3.422 2.933 0.872 1.00 0.00 H HETATM 145 H45 UNL 1 -6.511 3.118 -1.301 1.00 0.00 H HETATM 146 H46 UNL 1 -7.539 5.378 -1.810 1.00 0.00 H HETATM 147 H47 UNL 1 -5.973 5.172 -2.585 1.00 0.00 H HETATM 148 H48 UNL 1 -6.825 7.900 -2.424 1.00 0.00 H HETATM 149 H49 UNL 1 -5.466 8.593 -1.489 1.00 0.00 H HETATM 150 H50 UNL 1 -6.539 4.920 1.156 1.00 0.00 H HETATM 151 H51 UNL 1 -9.057 1.559 0.858 1.00 0.00 H HETATM 152 H52 UNL 1 -11.119 3.030 1.137 1.00 0.00 H HETATM 153 H53 UNL 1 -9.900 3.221 2.476 1.00 0.00 H HETATM 154 H54 UNL 1 -11.675 6.119 1.244 1.00 0.00 H HETATM 155 H55 UNL 1 -9.143 3.741 -1.198 1.00 0.00 H HETATM 156 H56 UNL 1 -10.301 0.102 -2.576 1.00 0.00 H HETATM 157 H57 UNL 1 -11.212 0.841 0.221 1.00 0.00 H HETATM 158 H58 UNL 1 -11.605 -0.615 -0.730 1.00 0.00 H HETATM 159 H59 UNL 1 -12.002 3.311 -1.027 1.00 0.00 H HETATM 160 H60 UNL 1 -13.971 3.678 -2.680 1.00 0.00 H HETATM 161 H61 UNL 1 -14.727 1.450 -3.690 1.00 0.00 H HETATM 162 H62 UNL 1 -9.308 -1.646 -1.648 1.00 0.00 H HETATM 163 H63 UNL 1 -7.538 -0.055 1.471 1.00 0.00 H HETATM 164 H64 UNL 1 -9.620 -0.816 2.010 1.00 0.00 H HETATM 165 H65 UNL 1 -8.393 -1.529 3.008 1.00 0.00 H HETATM 166 H66 UNL 1 -8.098 -3.729 3.274 1.00 0.00 H HETATM 167 H67 UNL 1 -8.995 -5.985 3.134 1.00 0.00 H HETATM 168 H68 UNL 1 -10.843 -6.513 1.628 1.00 0.00 H HETATM 169 H69 UNL 1 -11.802 -4.760 0.238 1.00 0.00 H HETATM 170 H70 UNL 1 -10.900 -2.500 0.366 1.00 0.00 H HETATM 171 H71 UNL 1 -5.792 -1.301 2.051 1.00 0.00 H HETATM 172 H72 UNL 1 -4.934 -2.730 -0.994 1.00 0.00 H HETATM 173 H73 UNL 1 -7.089 -3.300 -1.701 1.00 0.00 H HETATM 174 H74 UNL 1 -5.262 -3.754 -3.010 1.00 0.00 H HETATM 175 H75 UNL 1 -6.573 -5.019 -3.227 1.00 0.00 H HETATM 176 H76 UNL 1 -5.000 -5.394 -2.365 1.00 0.00 H HETATM 177 H77 UNL 1 -8.114 -4.638 -0.043 1.00 0.00 H HETATM 178 H78 UNL 1 -8.112 -5.432 -1.609 1.00 0.00 H HETATM 179 H79 UNL 1 -6.610 -6.347 0.904 1.00 0.00 H HETATM 180 H80 UNL 1 -7.884 -7.043 -0.073 1.00 0.00 H HETATM 181 H81 UNL 1 -6.297 -7.006 -0.813 1.00 0.00 H HETATM 182 H82 UNL 1 -4.660 -5.496 -0.071 1.00 0.00 H HETATM 183 H83 UNL 1 -3.076 -2.373 0.718 1.00 0.00 H HETATM 184 H84 UNL 1 -2.547 -4.238 2.332 1.00 0.00 H HETATM 185 H85 UNL 1 -1.107 -4.628 1.393 1.00 0.00 H HETATM 186 H86 UNL 1 -0.608 -3.477 3.586 1.00 0.00 H HETATM 187 H87 UNL 1 -0.019 -2.488 2.262 1.00 0.00 H HETATM 188 H88 UNL 1 -2.004 -0.940 2.575 1.00 0.00 H HETATM 189 H89 UNL 1 -1.088 -1.273 4.053 1.00 0.00 H HETATM 190 H90 UNL 1 -3.365 -1.405 4.505 1.00 0.00 H HETATM 191 H91 UNL 1 -2.597 -2.961 4.677 1.00 0.00 H HETATM 192 H92 UNL 1 -0.594 -3.390 -0.786 1.00 0.00 H HETATM 193 H93 UNL 1 3.986 1.617 -2.331 1.00 0.00 H HETATM 194 H94 UNL 1 3.150 -0.015 -3.561 1.00 0.00 H HETATM 195 H95 UNL 1 2.040 -0.569 -2.315 1.00 0.00 H HETATM 196 H96 UNL 1 1.549 0.719 -3.547 1.00 0.00 H HETATM 197 H97 UNL 1 2.231 3.042 -3.186 1.00 0.00 H HETATM 198 H98 UNL 1 1.327 2.991 -1.629 1.00 0.00 H HETATM 199 H99 UNL 1 4.252 3.511 -1.716 1.00 0.00 H HETATM 200 HA0 UNL 1 3.020 4.820 -1.981 1.00 0.00 H HETATM 201 HA1 UNL 1 3.066 3.876 -0.404 1.00 0.00 H HETATM 202 HA2 UNL 1 15.354 -1.176 3.091 1.00 0.00 H HETATM 203 HA3 UNL 1 13.869 -0.449 3.928 1.00 0.00 H CONECT 1 2 101 102 103 CONECT 2 3 104 105 CONECT 3 4 5 106 CONECT 4 107 108 109 CONECT 5 6 7 110 CONECT 6 111 112 CONECT 7 8 8 100 CONECT 8 9 CONECT 9 10 99 113 CONECT 10 11 11 12 CONECT 12 13 114 CONECT 13 14 18 115 CONECT 14 15 116 117 CONECT 15 16 17 118 CONECT 16 119 120 121 CONECT 17 122 123 124 CONECT 18 19 19 20 CONECT 20 21 125 CONECT 21 22 27 126 CONECT 22 23 127 128 CONECT 23 24 129 130 CONECT 24 25 25 26 CONECT 26 131 CONECT 27 28 28 29 CONECT 29 30 132 CONECT 30 31 95 133 CONECT 31 32 32 33 CONECT 33 34 134 CONECT 34 35 93 135 CONECT 35 36 136 137 CONECT 36 37 138 139 CONECT 37 38 140 141 CONECT 38 39 142 143 CONECT 39 40 144 CONECT 40 41 41 42 CONECT 42 43 47 145 CONECT 43 44 146 147 CONECT 44 45 46 46 CONECT 45 148 149 CONECT 47 48 150 CONECT 48 49 49 50 CONECT 50 51 55 151 CONECT 51 52 152 153 CONECT 52 53 53 54 CONECT 54 154 CONECT 55 56 155 CONECT 56 57 57 58 CONECT 58 59 65 156 CONECT 59 60 157 158 CONECT 60 61 61 64 CONECT 61 62 159 CONECT 62 63 160 CONECT 63 64 64 161 CONECT 65 66 162 CONECT 66 67 67 68 CONECT 68 69 76 163 CONECT 69 70 164 165 CONECT 70 71 71 75 CONECT 71 72 166 CONECT 72 73 73 167 CONECT 73 74 168 CONECT 74 75 75 169 CONECT 75 170 CONECT 76 77 171 CONECT 77 78 78 79 CONECT 79 80 84 172 CONECT 80 81 82 173 CONECT 81 174 175 176 CONECT 82 83 177 178 CONECT 83 179 180 181 CONECT 84 85 182 CONECT 85 86 86 87 CONECT 87 88 92 183 CONECT 88 89 184 185 CONECT 89 90 186 187 CONECT 90 91 188 189 CONECT 91 190 191 CONECT 92 93 192 CONECT 93 94 94 CONECT 95 96 97 193 CONECT 96 194 195 196 CONECT 97 98 197 198 CONECT 98 199 200 201 CONECT 99 100 202 203 END SMILES for HMDB0014764 (Bacitracin)CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC INCHI for HMDB0014764 (Bacitracin)InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 3D Structure for HMDB0014764 (Bacitracin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H103N17O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1422.693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1421.748941023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | baciguent | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 1405-87-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CLKOFPXJLQSYAH-ABRJDSQDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Pathways |
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | DB00626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | 9084687 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C15482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Bacitracin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10909430 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 35862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Download (PDF) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Enzymes
- General function:
- Involved in protein binding
- Specific function:
- Is able to inhibit all four classes of proteinases by a unique 'trapping' mechanism. This protein has a peptide stretch, called the 'bait region' which contains specific cleavage sites for different proteinases. When a proteinase cleaves the bait region, a conformational change is induced in the protein which traps the proteinase. The entrapped enzyme remains active against low molecular weight substrates (activity against high molecular weight substrates is greatly reduced). Following cleavage in the bait region a thioester bond is hydrolyzed and mediates the covalent binding of the protein to the proteinase
- Gene Name:
- A2M
- Uniprot ID:
- P01023
- Molecular weight:
- 163289.9
References
- Maxfield FR, Davies PJ, Klempner L, Willingham MC, Pastan I: Epidermal growth factor stimulation of DNA synthesis is potentiated by compounds that inhibit its clustering in coated pits. Proc Natl Acad Sci U S A. 1979 Nov;76(11):5731-5. [PubMed:42903 ]
- Dickson RB, Willingham MC, Pastan I: Binding and internalization of 125I-alpha 2-macroglobulin by cultured fibroblasts. J Biol Chem. 1981 Apr 10;256(7):3454-9. [PubMed:6162847 ]
- Dickson RB, Willingham MC, Gallo M, Pastan I: Inhibition by bacitracin of high affinity binding of 125I-alpha 2M to plasma membranes. FEBS Lett. 1981 Apr 20;126(2):265-8. [PubMed:6165617 ]
- Hanover JA, Cheng S, Willingham MC, Pastan IH: alpha 2-Macroglobulin binding to cultured fibroblasts. Solubilization and partial purification of binding sites. J Biol Chem. 1983 Jan 10;258(1):370-7. [PubMed:6184373 ]
- Gliemann J, Larsen TR, Sottrup-Jensen L: Cell association and degradation of alpha 2-macroglobulin-trypsin complexes in hepatocytes and adipocytes. Biochim Biophys Acta. 1983 Mar 31;756(2):230-7. [PubMed:6187372 ]
- General function:
- Involved in catalytic activity
- Specific function:
- Plays a role in the cellular breakdown of insulin, IAPP, glucagon, bradykinin, kallidin and other peptides, and thereby plays a role in intercellular peptide signaling. Degrades amyloid formed by APP and IAPP. May play a role in the degradation and clearance of naturally secreted amyloid beta-protein by neurons and microglia
- Gene Name:
- IDE
- Uniprot ID:
- P14735
- Molecular weight:
- 117967.5
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
- Medina V, Kesner L, Stracher A: Purification of nonantibiotic insulinase inhibitors from bacitracin. Biochem Med Metab Biol. 1993 Apr;49(2):255-64. [PubMed:8484964 ]