Showing metabocard for Cholecystokinin (10-20) (HMDB0250150)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 07:07:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:01:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0250150 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cholecystokinin (10-20) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cholecystokinin (10-20) belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Cholecystokinin (10-20). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholecystokinin (10-20) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholecystokinin (10-20) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0250150 (Cholecystokinin (10-20))
Mrv1652309112109072D
88 89 0 0 0 0 999 V2000
2.5847 -22.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -22.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -22.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -23.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 -22.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 -23.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 -21.8348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 -22.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 -23.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -23.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -24.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -24.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 -25.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 -21.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4674 -20.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2811 -22.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -21.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8915 -20.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -20.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3156 -20.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5018 -19.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7052 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7731 -22.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3834 -21.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1293 -21.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 -22.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -23.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0109 -23.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6213 -22.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8075 -21.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7397 -20.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5535 -21.7173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2316 -21.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 -20.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8419 -19.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7741 -19.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0282 -18.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4523 -18.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9776 -21.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0454 -22.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6557 -21.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 -21.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4695 -22.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2154 -22.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0798 -21.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0120 -20.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8258 -21.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5039 -20.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4361 -20.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1143 -19.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8602 -19.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0464 -18.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2499 -21.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3177 -22.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9280 -20.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6740 -21.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7418 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0637 -22.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2530 -22.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1315 -23.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3521 -20.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2843 -19.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0981 -21.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2515 -21.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0698 -21.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4222 -21.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8216 -20.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9262 -19.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2699 -19.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6873 -19.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7919 -18.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1355 -18.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2401 -17.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5529 -18.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2093 -18.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6575 -17.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4185 -17.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0749 -17.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8359 -17.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0255 -16.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8477 -16.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1663 -17.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5410 -17.8151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5231 -16.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8667 -15.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2841 -16.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -21.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
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23 24 2 0 0 0 0
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40 42 1 0 0 0 0
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51 52 1 0 0 0 0
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49 54 1 0 0 0 0
54 55 2 0 0 0 0
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56 57 1 0 0 0 0
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62 63 2 0 0 0 0
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68 69 1 0 0 0 0
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85 86 2 0 0 0 0
85 87 1 0 0 0 0
5 88 1 0 0 0 0
M END
3D MOL for HMDB0250150 (Cholecystokinin (10-20))HMDB0250150
RDKit 3D
Cholecystokinin (10-20)
178179 0 0 0 0 0 0 0 0999 V2000
-17.1489 3.6686 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5653 2.2675 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3899 1.3021 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9132 -0.0713 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2981 1.7241 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7904 1.7185 2.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1350 0.8128 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8724 0.0398 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2649 0.7846 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1136 -0.0810 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9560 -0.6379 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1805 -1.4437 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4563 -2.5766 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7105 -3.3057 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9066 -4.3965 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9043 0.6260 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0341 1.7610 0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6154 -0.0292 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5071 0.6836 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8441 -0.1971 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8187 -0.5557 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3210 -1.3494 3.8328 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0147 -0.2416 2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4717 0.9534 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6696 0.5113 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 1.6835 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 2.0598 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 3.5821 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3741 4.0983 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 5.6093 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 3.6338 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 1.5916 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 1.7047 1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 1.0412 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 0.5480 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 -0.6357 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.4985 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -2.3401 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -3.0208 1.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -2.4355 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 0.4929 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 0.7128 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 0.2051 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 0.1476 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.8641 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -2.1756 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 0.0154 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 0.7995 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -0.9135 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -1.2997 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -2.1701 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -1.6090 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -2.6903 3.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -0.5261 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4769 -0.2512 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 0.9243 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 -0.6042 0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9743 0.0387 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3936 1.1776 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 2.3079 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9661 2.7547 -0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1688 2.9583 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -0.8889 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2670 -1.6876 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1047 -0.9838 2.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1508 -0.3378 3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6860 -1.4289 4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0504 -2.5648 3.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3520 -1.7798 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7346 -2.4191 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9181 -3.6518 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8929 -1.5791 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2561 -2.0701 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 -1.3225 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8231 0.0252 -2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.4846 -1.8685 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.5378 -0.8971 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6066 0.4690 -3.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1707 1.5935 -2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
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-16.0949 3.6891 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2867 4.4030 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8416 -3.9432 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8330 1.5930 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3238 -1.0535 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8345 0.0597 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3110 -0.5800 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0204 -1.5231 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6679 -3.1027 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 -2.5606 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 -1.3612 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -3.5358 3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -2.1968 4.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 -2.9729 4.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 0.1106 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 -0.9911 4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 0.0738 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 -1.7254 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8549 0.5778 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4378 0.6677 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4431 1.4629 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 3.3394 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7978 0.5495 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1067 -0.1104 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5918 -1.1050 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 -1.7270 5.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9139 -3.0939 4.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1677 -3.2242 3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1316 -0.9970 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7451 -0.5647 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1274 -3.1525 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5929 -1.7431 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3849 -1.3479 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0939 0.6058 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4684 -1.1549 -3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1577 -0.9319 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6906 0.6056 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0169 0.4991 -4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7294 0.8048 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4802 4.7458 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3185 3.1509 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6370 -0.9640 -5.2825 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
10 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
50 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
58 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
79 86 1 0
86 87 2 0
86 88 1 0
69 65 1 0
85 81 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
4 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
9101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
14110 1 0
15111 1 0
15112 1 0
18113 1 0
19114 1 0
20115 1 0
20116 1 0
22117 1 0
22118 1 0
26119 1 0
27120 1 0
28121 1 0
28122 1 0
29123 1 0
30124 1 0
30125 1 0
30126 1 0
31127 1 0
31128 1 0
31129 1 0
34130 1 0
35131 1 0
36132 1 0
36133 1 0
37134 1 0
37135 1 0
39136 1 0
39137 1 0
43138 1 0
44139 1 0
45140 1 0
45141 1 0
46142 1 0
49143 1 0
50144 1 0
51145 1 0
51146 1 0
52147 1 0
53148 1 0
53149 1 0
53150 1 0
54151 1 0
54152 1 0
54153 1 0
57154 1 0
58155 1 0
59156 1 0
59157 1 0
62158 1 0
66159 1 0
66160 1 0
67161 1 0
67162 1 0
68163 1 0
68164 1 0
69165 1 0
72166 1 0
73167 1 0
74168 1 0
74169 1 0
75170 1 0
78171 1 0
79172 1 0
80173 1 0
80174 1 0
82175 1 0
84176 1 0
85177 1 0
88178 1 0
M END
3D SDF for HMDB0250150 (Cholecystokinin (10-20))
Mrv1652309112109072D
88 89 0 0 0 0 999 V2000
2.5847 -22.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -22.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -22.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -23.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 -22.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 -23.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 -21.8348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 -22.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 -23.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -23.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -24.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -24.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 -25.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 -21.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4674 -20.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2811 -22.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 -21.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8915 -20.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5696 -20.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3156 -20.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5018 -19.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7052 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7731 -22.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3834 -21.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1293 -21.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 -22.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -23.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0109 -23.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6213 -22.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8075 -21.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7397 -20.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5535 -21.7173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2316 -21.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 -20.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8419 -19.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7741 -19.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0282 -18.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4523 -18.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9776 -21.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0454 -22.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6557 -21.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 -21.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4695 -22.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2154 -22.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0798 -21.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0120 -20.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8258 -21.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5039 -20.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4361 -20.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1143 -19.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8602 -19.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0464 -18.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2499 -21.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3177 -22.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9280 -20.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6740 -21.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7418 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0637 -22.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2530 -22.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1315 -23.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3521 -20.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2843 -19.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0981 -21.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2515 -21.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0698 -21.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4222 -21.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8216 -20.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9262 -19.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2699 -19.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6873 -19.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7919 -18.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1355 -18.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2401 -17.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5529 -18.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2093 -18.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6575 -17.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4185 -17.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0749 -17.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8359 -17.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0255 -16.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8477 -16.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1663 -17.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5410 -17.8151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5231 -16.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8667 -15.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2841 -16.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -21.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 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
9 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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 2 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
80 84 1 0 0 0 0
78 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
5 88 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250150
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C54H90N16O18/c1-7-28(6)43(58)52(85)62-30(11-8-9-15-55)44(77)65-34(20-41(57)74)48(81)63-32(17-26(2)3)46(79)61-31(13-14-40(56)73)45(78)68-37(23-71)49(82)64-33(18-27(4)5)47(80)66-35(21-42(75)76)53(86)70-16-10-12-39(70)51(84)69-38(24-72)50(83)67-36(54(87)88)19-29-22-59-25-60-29/h22,25-28,30-39,43,71-72H,7-21,23-24,55,58H2,1-6H3,(H2,56,73)(H2,57,74)(H,59,60)(H,61,79)(H,62,85)(H,63,81)(H,64,82)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,84)(H,75,76)(H,87,88)
> <INCHI_KEY>
JBWFYIDIZXNRQD-UHFFFAOYSA-N
> <FORMULA>
C54H90N16O18
> <MOLECULAR_WEIGHT>
1251.408
> <EXACT_MASS>
1250.661900122
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
129.34787491033075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{2-[2-(2-{2-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}-4-methylpentanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-4-methylpentanamido)-4-{2-[(1-{[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl}-4-oxobutanoic acid
> <ALOGPS_LOGP>
-3.97
> <JCHEM_LOGP>
-12.76070248964349
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.8090778004033092
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93733875007516
> <JCHEM_PKA_STRONGEST_BASIC>
10.190154645906354
> <JCHEM_POLAR_SURFACE_AREA>
564.17
> <JCHEM_REFRACTIVITY>
306.5711000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{2-[2-(2-{2-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}-4-methylpentanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-4-methylpentanamido)-4-{2-[(1-{[1-carboxy-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl}-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0250150 (Cholecystokinin (10-20))HMDB0250150
RDKit 3D
Cholecystokinin (10-20)
178179 0 0 0 0 0 0 0 0999 V2000
-17.1489 3.6686 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5653 2.2675 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3899 1.3021 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9132 -0.0713 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2981 1.7241 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7904 1.7185 2.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1350 0.8128 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8724 0.0398 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2649 0.7846 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1136 -0.0810 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9560 -0.6379 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1805 -1.4437 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4563 -2.5766 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7105 -3.3057 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9066 -4.3965 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9043 0.6260 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0341 1.7610 0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6154 -0.0292 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5071 0.6836 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8441 -0.1971 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8187 -0.5557 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3210 -1.3494 3.8328 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0147 -0.2416 2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4717 0.9534 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6696 0.5113 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 1.6835 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 2.0598 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 3.5821 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3741 4.0983 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 5.6093 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 3.6338 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 1.5916 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 1.7047 1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 1.0412 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 0.5480 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 -0.6357 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.4985 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -2.3401 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -3.0208 1.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -2.4355 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 0.4929 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 0.7128 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 0.2051 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 0.1476 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.8641 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -2.1756 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 0.0154 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 0.7995 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -0.9135 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -1.2997 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -2.1701 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -1.6090 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -2.6903 3.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -0.5261 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4769 -0.2512 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 0.9243 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 -0.6042 0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9743 0.0387 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3936 1.1776 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 2.3079 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9661 2.7547 -0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1688 2.9583 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -0.8889 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2670 -1.6876 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1047 -0.9838 2.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1508 -0.3378 3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6860 -1.4289 4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0504 -2.5648 3.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3520 -1.7798 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7346 -2.4191 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9181 -3.6518 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8929 -1.5791 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2561 -2.0701 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4946 -1.3225 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8231 0.0252 -2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7247 -1.7234 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4846 -1.8685 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1641 -1.2667 -2.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5378 -0.8971 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6066 0.4690 -3.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1707 1.5935 -2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7670 1.6410 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4606 2.9199 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6516 3.6771 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0795 2.8649 -3.2764 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1547 -1.8368 -4.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5752 -2.8551 -4.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4487 -1.5601 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0949 3.6891 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2867 4.4030 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7783 4.0116 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3886 1.9691 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0031 2.2459 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0044 1.3028 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2921 -0.4999 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1622 -0.7552 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7710 -0.0643 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9235 2.7455 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7425 1.3808 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6638 2.6617 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4975 1.4221 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2895 -0.8745 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1016 -1.3587 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7538 0.1325 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0944 -1.8517 -3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0858 -0.7775 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7168 -2.2866 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6601 -3.3644 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6126 -2.6502 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5693 -3.6883 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8416 -3.9432 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1454 -5.1028 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4936 -0.9398 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8330 1.5930 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 0.4351 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3238 -1.0535 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9749 -1.8818 4.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3100 -1.3947 4.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 2.0199 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 1.5685 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 3.9359 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0745 3.9666 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2477 3.6991 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2804 5.9543 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2085 6.1034 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 5.9586 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9003 4.4140 -3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0112 2.7077 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3681 3.5188 -3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 0.9248 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 1.3479 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -0.2858 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8177 -1.3099 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -1.0042 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 -2.2357 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.4535 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -4.0751 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 0.0597 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 1.1287 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -0.7347 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.5800 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -2.7191 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -1.5231 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0120 -2.0122 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 -3.1027 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 -2.5606 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 -1.3612 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -3.5358 3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -2.1968 4.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 -2.9729 4.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 0.1106 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 -0.9911 4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 0.0738 4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 -1.7254 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8549 0.5778 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4378 0.6677 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4431 1.4629 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 3.3394 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7978 0.5495 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1067 -0.1104 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5918 -1.1050 5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 -1.7270 5.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9139 -3.0939 4.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1677 -3.2242 3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1316 -0.9970 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7451 -0.5647 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1274 -3.1525 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5929 -1.7431 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3849 -1.3479 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0939 0.6058 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4684 -1.1549 -3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1577 -0.9319 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6906 0.6056 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0169 0.4991 -4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7294 0.8048 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4802 4.7458 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3185 3.1509 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6370 -0.9640 -5.2825 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
10 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
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20 21 1 0
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26 27 1 0
27 28 1 0
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41 42 2 0
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6100 1 0
9101 1 0
10102 1 0
11103 1 0
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12105 1 0
12106 1 0
13107 1 0
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14109 1 0
14110 1 0
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20115 1 0
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27120 1 0
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29123 1 0
30124 1 0
30125 1 0
30126 1 0
31127 1 0
31128 1 0
31129 1 0
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36132 1 0
36133 1 0
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39136 1 0
39137 1 0
43138 1 0
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46142 1 0
49143 1 0
50144 1 0
51145 1 0
51146 1 0
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53148 1 0
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54151 1 0
54152 1 0
54153 1 0
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59157 1 0
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82175 1 0
84176 1 0
85177 1 0
88178 1 0
M END
PDB for HMDB0250150 (Cholecystokinin (10-20))HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 4.825 -42.074 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.091 -41.197 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.483 -41.855 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.610 -43.389 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.749 -40.978 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.141 -41.635 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 10.268 -43.170 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 11.407 -40.758 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 12.800 -41.416 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.926 -42.951 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.661 -43.828 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.787 -45.363 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.521 -46.240 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 10.648 -47.774 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 14.066 -40.539 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 13.939 -39.004 0.000 0.00 0.00 O+0 HETATM 17 N UNK 0 15.458 -41.197 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 16.724 -40.320 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.597 -38.785 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.863 -37.908 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 19.256 -38.566 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 17.737 -36.373 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 18.116 -40.978 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 18.243 -42.512 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 19.382 -40.101 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 20.775 -40.758 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 20.901 -42.293 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.294 -42.951 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.420 -44.486 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.560 -42.074 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 22.041 -39.881 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 21.914 -38.346 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 23.433 -40.539 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 24.699 -39.662 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.572 -38.127 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.838 -37.250 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.712 -35.715 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 24.319 -35.058 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 26.978 -34.838 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 26.091 -40.320 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 26.218 -41.855 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 27.357 -39.443 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 28.750 -40.101 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 28.876 -41.635 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 30.269 -42.293 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 30.016 -39.223 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 29.889 -37.689 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 31.408 -39.881 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 32.674 -39.004 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 32.547 -37.469 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.813 -36.592 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.206 -37.250 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.687 -35.058 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.066 -39.662 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 34.193 -41.197 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 35.332 -38.785 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 36.725 -39.443 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 36.851 -40.978 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 35.585 -41.855 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 34.072 -42.141 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 35.712 -43.389 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 37.991 -38.566 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 37.864 -37.031 0.000 0.00 0.00 O+0 HETATM 64 N UNK 0 39.383 -39.223 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 39.669 -40.737 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 41.197 -40.932 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 41.855 -39.539 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 40.734 -38.484 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 40.929 -36.956 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 39.704 -36.023 0.000 0.00 0.00 O+0 HETATM 71 N UNK 0 42.350 -36.361 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 42.545 -34.834 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 41.320 -33.901 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 41.515 -32.373 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 43.965 -34.239 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 45.191 -35.172 0.000 0.00 0.00 O+0 HETATM 77 N UNK 0 44.161 -32.712 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 45.581 -32.117 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 46.806 -33.050 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 48.227 -32.455 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 48.581 -30.956 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 50.116 -30.830 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 50.710 -32.250 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 49.543 -33.255 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 45.776 -30.589 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 44.551 -29.656 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 47.197 -29.995 0.000 0.00 0.00 O+0 HETATM 88 N UNK 0 8.622 -39.443 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 88 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 9 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 26 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 40 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 68 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 64 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 85 CONECT 79 78 80 CONECT 80 79 81 84 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 80 CONECT 85 78 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 5 MASTER 0 0 0 0 0 0 0 0 88 0 178 0 END 3D PDB for HMDB0250150 (Cholecystokinin (10-20))COMPND HMDB0250150 HETATM 1 C1 UNL 1 -17.149 3.669 -0.308 1.00 0.00 C HETATM 2 C2 UNL 1 -17.565 2.268 0.016 1.00 0.00 C HETATM 3 C3 UNL 1 -16.390 1.302 -0.048 1.00 0.00 C HETATM 4 C4 UNL 1 -16.913 -0.071 0.275 1.00 0.00 C HETATM 5 C5 UNL 1 -15.298 1.724 0.914 1.00 0.00 C HETATM 6 N1 UNL 1 -15.790 1.718 2.278 1.00 0.00 N HETATM 7 C6 UNL 1 -14.135 0.813 0.850 1.00 0.00 C HETATM 8 O1 UNL 1 -13.872 0.040 1.800 1.00 0.00 O HETATM 9 N2 UNL 1 -13.265 0.785 -0.298 1.00 0.00 N HETATM 10 C7 UNL 1 -12.114 -0.081 -0.403 1.00 0.00 C HETATM 11 C8 UNL 1 -11.956 -0.638 -1.763 1.00 0.00 C HETATM 12 C9 UNL 1 -13.181 -1.444 -2.175 1.00 0.00 C HETATM 13 C10 UNL 1 -13.456 -2.577 -1.262 1.00 0.00 C HETATM 14 C11 UNL 1 -14.711 -3.306 -1.754 1.00 0.00 C HETATM 15 N3 UNL 1 -14.907 -4.397 -0.817 1.00 0.00 N HETATM 16 C12 UNL 1 -10.904 0.626 0.092 1.00 0.00 C HETATM 17 O2 UNL 1 -11.034 1.761 0.573 1.00 0.00 O HETATM 18 N4 UNL 1 -9.615 -0.029 0.012 1.00 0.00 N HETATM 19 C13 UNL 1 -8.507 0.684 0.587 1.00 0.00 C HETATM 20 C14 UNL 1 -7.844 -0.197 1.674 1.00 0.00 C HETATM 21 C15 UNL 1 -8.819 -0.556 2.727 1.00 0.00 C HETATM 22 N5 UNL 1 -8.321 -1.349 3.833 1.00 0.00 N HETATM 23 O3 UNL 1 -10.015 -0.242 2.749 1.00 0.00 O HETATM 24 C16 UNL 1 -7.472 0.953 -0.464 1.00 0.00 C HETATM 25 O4 UNL 1 -7.670 0.511 -1.605 1.00 0.00 O HETATM 26 N6 UNL 1 -6.357 1.683 -0.053 1.00 0.00 N HETATM 27 C17 UNL 1 -5.181 2.060 -0.860 1.00 0.00 C HETATM 28 C18 UNL 1 -5.122 3.582 -0.954 1.00 0.00 C HETATM 29 C19 UNL 1 -6.374 4.098 -1.643 1.00 0.00 C HETATM 30 C20 UNL 1 -6.330 5.609 -1.705 1.00 0.00 C HETATM 31 C21 UNL 1 -6.380 3.634 -3.098 1.00 0.00 C HETATM 32 C22 UNL 1 -4.008 1.592 -0.104 1.00 0.00 C HETATM 33 O5 UNL 1 -4.094 1.705 1.184 1.00 0.00 O HETATM 34 N7 UNL 1 -2.856 1.041 -0.639 1.00 0.00 N HETATM 35 C23 UNL 1 -1.687 0.548 0.136 1.00 0.00 C HETATM 36 C24 UNL 1 -2.238 -0.636 0.875 1.00 0.00 C HETATM 37 C25 UNL 1 -1.345 -1.498 1.654 1.00 0.00 C HETATM 38 C26 UNL 1 -0.475 -2.340 0.745 1.00 0.00 C HETATM 39 N8 UNL 1 0.663 -3.021 1.218 1.00 0.00 N HETATM 40 O6 UNL 1 -0.786 -2.435 -0.464 1.00 0.00 O HETATM 41 C27 UNL 1 -0.487 0.493 -0.604 1.00 0.00 C HETATM 42 O7 UNL 1 -0.477 0.713 -1.874 1.00 0.00 O HETATM 43 N9 UNL 1 0.787 0.205 -0.063 1.00 0.00 N HETATM 44 C28 UNL 1 2.026 0.148 -0.809 1.00 0.00 C HETATM 45 C29 UNL 1 2.062 -0.864 -1.908 1.00 0.00 C HETATM 46 O8 UNL 1 1.922 -2.176 -1.545 1.00 0.00 O HETATM 47 C30 UNL 1 3.220 0.015 0.056 1.00 0.00 C HETATM 48 O9 UNL 1 3.270 0.799 1.036 1.00 0.00 O HETATM 49 N10 UNL 1 4.228 -0.914 -0.166 1.00 0.00 N HETATM 50 C31 UNL 1 5.425 -1.300 0.436 1.00 0.00 C HETATM 51 C32 UNL 1 5.191 -2.170 1.640 1.00 0.00 C HETATM 52 C33 UNL 1 4.400 -1.609 2.759 1.00 0.00 C HETATM 53 C34 UNL 1 4.247 -2.690 3.886 1.00 0.00 C HETATM 54 C35 UNL 1 5.174 -0.526 3.479 1.00 0.00 C HETATM 55 C36 UNL 1 6.477 -0.251 0.670 1.00 0.00 C HETATM 56 O10 UNL 1 6.095 0.924 0.545 1.00 0.00 O HETATM 57 N11 UNL 1 7.767 -0.604 0.997 1.00 0.00 N HETATM 58 C37 UNL 1 8.974 0.039 1.320 1.00 0.00 C HETATM 59 C38 UNL 1 9.394 1.178 0.357 1.00 0.00 C HETATM 60 C39 UNL 1 8.486 2.308 0.274 1.00 0.00 C HETATM 61 O11 UNL 1 7.966 2.755 -0.797 1.00 0.00 O HETATM 62 O12 UNL 1 8.169 2.958 1.488 1.00 0.00 O HETATM 63 C40 UNL 1 10.137 -0.889 1.345 1.00 0.00 C HETATM 64 O13 UNL 1 10.267 -1.688 0.356 1.00 0.00 O HETATM 65 N12 UNL 1 11.105 -0.984 2.331 1.00 0.00 N HETATM 66 C41 UNL 1 11.151 -0.338 3.631 1.00 0.00 C HETATM 67 C42 UNL 1 11.686 -1.429 4.570 1.00 0.00 C HETATM 68 C43 UNL 1 12.050 -2.565 3.611 1.00 0.00 C HETATM 69 C44 UNL 1 12.352 -1.780 2.377 1.00 0.00 C HETATM 70 C45 UNL 1 12.735 -2.419 1.155 1.00 0.00 C HETATM 71 O14 UNL 1 12.918 -3.652 1.097 1.00 0.00 O HETATM 72 N13 UNL 1 12.893 -1.579 0.009 1.00 0.00 N HETATM 73 C46 UNL 1 13.256 -2.070 -1.280 1.00 0.00 C HETATM 74 C47 UNL 1 12.495 -1.322 -2.364 1.00 0.00 C HETATM 75 O15 UNL 1 12.823 0.025 -2.344 1.00 0.00 O HETATM 76 C48 UNL 1 14.725 -1.723 -1.495 1.00 0.00 C HETATM 77 O16 UNL 1 15.485 -1.868 -0.520 1.00 0.00 O HETATM 78 N14 UNL 1 15.164 -1.267 -2.730 1.00 0.00 N HETATM 79 C49 UNL 1 16.538 -0.897 -3.063 1.00 0.00 C HETATM 80 C50 UNL 1 16.607 0.469 -3.639 1.00 0.00 C HETATM 81 C51 UNL 1 16.171 1.593 -2.815 1.00 0.00 C HETATM 82 C52 UNL 1 15.767 1.641 -1.495 1.00 0.00 C HETATM 83 N15 UNL 1 15.461 2.920 -1.231 1.00 0.00 N HETATM 84 C53 UNL 1 15.652 3.677 -2.320 1.00 0.00 C HETATM 85 N16 UNL 1 16.079 2.865 -3.276 1.00 0.00 N HETATM 86 C54 UNL 1 17.155 -1.837 -4.049 1.00 0.00 C HETATM 87 O17 UNL 1 16.575 -2.855 -4.509 1.00 0.00 O HETATM 88 O18 UNL 1 18.449 -1.560 -4.472 1.00 0.00 O HETATM 89 H1 UNL 1 -16.095 3.689 -0.735 1.00 0.00 H HETATM 90 H2 UNL 1 -17.287 4.403 0.485 1.00 0.00 H HETATM 91 H3 UNL 1 -17.778 4.012 -1.176 1.00 0.00 H HETATM 92 H4 UNL 1 -18.389 1.969 -0.653 1.00 0.00 H HETATM 93 H5 UNL 1 -18.003 2.246 1.046 1.00 0.00 H HETATM 94 H6 UNL 1 -16.004 1.303 -1.075 1.00 0.00 H HETATM 95 H7 UNL 1 -17.292 -0.500 -0.694 1.00 0.00 H HETATM 96 H8 UNL 1 -16.162 -0.755 0.691 1.00 0.00 H HETATM 97 H9 UNL 1 -17.771 -0.064 0.991 1.00 0.00 H HETATM 98 H10 UNL 1 -14.924 2.746 0.694 1.00 0.00 H HETATM 99 H11 UNL 1 -16.743 1.381 2.405 1.00 0.00 H HETATM 100 H12 UNL 1 -15.664 2.662 2.689 1.00 0.00 H HETATM 101 H13 UNL 1 -13.497 1.422 -1.090 1.00 0.00 H HETATM 102 H14 UNL 1 -12.289 -0.875 0.384 1.00 0.00 H HETATM 103 H15 UNL 1 -11.102 -1.359 -1.846 1.00 0.00 H HETATM 104 H16 UNL 1 -11.754 0.133 -2.537 1.00 0.00 H HETATM 105 H17 UNL 1 -13.094 -1.852 -3.195 1.00 0.00 H HETATM 106 H18 UNL 1 -14.086 -0.777 -2.161 1.00 0.00 H HETATM 107 H19 UNL 1 -13.717 -2.287 -0.212 1.00 0.00 H HETATM 108 H20 UNL 1 -12.660 -3.364 -1.285 1.00 0.00 H HETATM 109 H21 UNL 1 -15.613 -2.650 -1.634 1.00 0.00 H HETATM 110 H22 UNL 1 -14.569 -3.688 -2.777 1.00 0.00 H HETATM 111 H23 UNL 1 -14.842 -3.943 0.136 1.00 0.00 H HETATM 112 H24 UNL 1 -14.145 -5.103 -0.874 1.00 0.00 H HETATM 113 H25 UNL 1 -9.494 -0.940 -0.425 1.00 0.00 H HETATM 114 H26 UNL 1 -8.833 1.593 1.074 1.00 0.00 H HETATM 115 H27 UNL 1 -7.070 0.435 2.177 1.00 0.00 H HETATM 116 H28 UNL 1 -7.324 -1.054 1.215 1.00 0.00 H HETATM 117 H29 UNL 1 -8.975 -1.882 4.435 1.00 0.00 H HETATM 118 H30 UNL 1 -7.310 -1.395 4.032 1.00 0.00 H HETATM 119 H31 UNL 1 -6.345 2.020 0.971 1.00 0.00 H HETATM 120 H32 UNL 1 -5.267 1.569 -1.834 1.00 0.00 H HETATM 121 H33 UNL 1 -4.252 3.936 -1.509 1.00 0.00 H HETATM 122 H34 UNL 1 -5.074 3.967 0.080 1.00 0.00 H HETATM 123 H35 UNL 1 -7.248 3.699 -1.155 1.00 0.00 H HETATM 124 H36 UNL 1 -7.280 5.954 -2.186 1.00 0.00 H HETATM 125 H37 UNL 1 -6.209 6.103 -0.716 1.00 0.00 H HETATM 126 H38 UNL 1 -5.525 5.959 -2.376 1.00 0.00 H HETATM 127 H39 UNL 1 -6.900 4.414 -3.687 1.00 0.00 H HETATM 128 H40 UNL 1 -7.011 2.708 -3.231 1.00 0.00 H HETATM 129 H41 UNL 1 -5.368 3.519 -3.473 1.00 0.00 H HETATM 130 H42 UNL 1 -2.711 0.925 -1.684 1.00 0.00 H HETATM 131 H43 UNL 1 -1.605 1.348 0.984 1.00 0.00 H HETATM 132 H44 UNL 1 -3.043 -0.286 1.584 1.00 0.00 H HETATM 133 H45 UNL 1 -2.818 -1.310 0.172 1.00 0.00 H HETATM 134 H46 UNL 1 -0.735 -1.004 2.436 1.00 0.00 H HETATM 135 H47 UNL 1 -1.981 -2.236 2.219 1.00 0.00 H HETATM 136 H48 UNL 1 1.509 -2.454 1.476 1.00 0.00 H HETATM 137 H49 UNL 1 0.623 -4.075 1.289 1.00 0.00 H HETATM 138 H50 UNL 1 0.835 0.060 0.991 1.00 0.00 H HETATM 139 H51 UNL 1 2.078 1.129 -1.354 1.00 0.00 H HETATM 140 H52 UNL 1 3.034 -0.735 -2.455 1.00 0.00 H HETATM 141 H53 UNL 1 1.311 -0.580 -2.717 1.00 0.00 H HETATM 142 H54 UNL 1 1.406 -2.719 -2.198 1.00 0.00 H HETATM 143 H55 UNL 1 4.020 -1.523 -1.075 1.00 0.00 H HETATM 144 H56 UNL 1 6.012 -2.012 -0.283 1.00 0.00 H HETATM 145 H57 UNL 1 4.668 -3.103 1.271 1.00 0.00 H HETATM 146 H58 UNL 1 6.203 -2.561 2.001 1.00 0.00 H HETATM 147 H59 UNL 1 3.365 -1.361 2.519 1.00 0.00 H HETATM 148 H60 UNL 1 3.667 -3.536 3.511 1.00 0.00 H HETATM 149 H61 UNL 1 3.699 -2.197 4.709 1.00 0.00 H HETATM 150 H62 UNL 1 5.239 -2.973 4.270 1.00 0.00 H HETATM 151 H63 UNL 1 5.822 0.111 2.923 1.00 0.00 H HETATM 152 H64 UNL 1 5.824 -0.991 4.298 1.00 0.00 H HETATM 153 H65 UNL 1 4.433 0.074 4.109 1.00 0.00 H HETATM 154 H66 UNL 1 7.884 -1.725 1.039 1.00 0.00 H HETATM 155 H67 UNL 1 8.855 0.578 2.272 1.00 0.00 H HETATM 156 H68 UNL 1 9.438 0.668 -0.649 1.00 0.00 H HETATM 157 H69 UNL 1 10.443 1.463 0.590 1.00 0.00 H HETATM 158 H70 UNL 1 8.908 3.339 2.064 1.00 0.00 H HETATM 159 H71 UNL 1 11.798 0.549 3.621 1.00 0.00 H HETATM 160 H72 UNL 1 10.107 -0.110 3.928 1.00 0.00 H HETATM 161 H73 UNL 1 12.592 -1.105 5.099 1.00 0.00 H HETATM 162 H74 UNL 1 10.893 -1.727 5.272 1.00 0.00 H HETATM 163 H75 UNL 1 12.914 -3.094 4.041 1.00 0.00 H HETATM 164 H76 UNL 1 11.168 -3.224 3.474 1.00 0.00 H HETATM 165 H77 UNL 1 13.132 -0.997 2.701 1.00 0.00 H HETATM 166 H78 UNL 1 12.745 -0.565 0.118 1.00 0.00 H HETATM 167 H79 UNL 1 13.127 -3.153 -1.424 1.00 0.00 H HETATM 168 H80 UNL 1 12.593 -1.743 -3.367 1.00 0.00 H HETATM 169 H81 UNL 1 11.385 -1.348 -2.103 1.00 0.00 H HETATM 170 H82 UNL 1 12.094 0.606 -2.671 1.00 0.00 H HETATM 171 H83 UNL 1 14.468 -1.155 -3.513 1.00 0.00 H HETATM 172 H84 UNL 1 17.158 -0.932 -2.106 1.00 0.00 H HETATM 173 H85 UNL 1 17.691 0.606 -3.975 1.00 0.00 H HETATM 174 H86 UNL 1 16.017 0.499 -4.608 1.00 0.00 H HETATM 175 H87 UNL 1 15.729 0.805 -0.806 1.00 0.00 H HETATM 176 H88 UNL 1 15.480 4.746 -2.382 1.00 0.00 H HETATM 177 H89 UNL 1 16.318 3.151 -4.253 1.00 0.00 H HETATM 178 H90 UNL 1 18.637 -0.964 -5.283 1.00 0.00 H CONECT 1 2 89 90 91 CONECT 2 3 92 93 CONECT 3 4 5 94 CONECT 4 95 96 97 CONECT 5 6 7 98 CONECT 6 99 100 CONECT 7 8 8 9 CONECT 9 10 101 CONECT 10 11 16 102 CONECT 11 12 103 104 CONECT 12 13 105 106 CONECT 13 14 107 108 CONECT 14 15 109 110 CONECT 15 111 112 CONECT 16 17 17 18 CONECT 18 19 113 CONECT 19 20 24 114 CONECT 20 21 115 116 CONECT 21 22 23 23 CONECT 22 117 118 CONECT 24 25 25 26 CONECT 26 27 119 CONECT 27 28 32 120 CONECT 28 29 121 122 CONECT 29 30 31 123 CONECT 30 124 125 126 CONECT 31 127 128 129 CONECT 32 33 33 34 CONECT 34 35 130 CONECT 35 36 41 131 CONECT 36 37 132 133 CONECT 37 38 134 135 CONECT 38 39 40 40 CONECT 39 136 137 CONECT 41 42 42 43 CONECT 43 44 138 CONECT 44 45 47 139 CONECT 45 46 140 141 CONECT 46 142 CONECT 47 48 48 49 CONECT 49 50 143 CONECT 50 51 55 144 CONECT 51 52 145 146 CONECT 52 53 54 147 CONECT 53 148 149 150 CONECT 54 151 152 153 CONECT 55 56 56 57 CONECT 57 58 154 CONECT 58 59 63 155 CONECT 59 60 156 157 CONECT 60 61 61 62 CONECT 62 158 CONECT 63 64 64 65 CONECT 65 66 69 CONECT 66 67 159 160 CONECT 67 68 161 162 CONECT 68 69 163 164 CONECT 69 70 165 CONECT 70 71 71 72 CONECT 72 73 166 CONECT 73 74 76 167 CONECT 74 75 168 169 CONECT 75 170 CONECT 76 77 77 78 CONECT 78 79 171 CONECT 79 80 86 172 CONECT 80 81 173 174 CONECT 81 82 82 85 CONECT 82 83 175 CONECT 83 84 84 CONECT 84 85 176 CONECT 85 177 CONECT 86 87 87 88 CONECT 88 178 END SMILES for HMDB0250150 (Cholecystokinin (10-20))CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(O)=O INCHI for HMDB0250150 (Cholecystokinin (10-20))InChI=1S/C54H90N16O18/c1-7-28(6)43(58)52(85)62-30(11-8-9-15-55)44(77)65-34(20-41(57)74)48(81)63-32(17-26(2)3)46(79)61-31(13-14-40(56)73)45(78)68-37(23-71)49(82)64-33(18-27(4)5)47(80)66-35(21-42(75)76)53(86)70-16-10-12-39(70)51(84)69-38(24-72)50(83)67-36(54(87)88)19-29-22-59-25-60-29/h22,25-28,30-39,43,71-72H,7-21,23-24,55,58H2,1-6H3,(H2,56,73)(H2,57,74)(H,59,60)(H,61,79)(H,62,85)(H,63,81)(H,64,82)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,84)(H,75,76)(H,87,88) 3D Structure for HMDB0250150 (Cholecystokinin (10-20)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H90N16O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1251.408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1250.661900122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(2-{2-[2-(2-{2-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}-4-methylpentanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-4-methylpentanamido)-4-{2-[(1-{[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl}-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(2-{2-[2-(2-{2-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}-4-methylpentanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-4-methylpentanamido)-4-{2-[(1-{[1-carboxy-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl}-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H90N16O18/c1-7-28(6)43(58)52(85)62-30(11-8-9-15-55)44(77)65-34(20-41(57)74)48(81)63-32(17-26(2)3)46(79)61-31(13-14-40(56)73)45(78)68-37(23-71)49(82)64-33(18-27(4)5)47(80)66-35(21-42(75)76)53(86)70-16-10-12-39(70)51(84)69-38(24-72)50(83)67-36(54(87)88)19-29-22-59-25-60-29/h22,25-28,30-39,43,71-72H,7-21,23-24,55,58H2,1-6H3,(H2,56,73)(H2,57,74)(H,59,60)(H,61,79)(H,62,85)(H,63,81)(H,64,82)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,84)(H,75,76)(H,87,88) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JBWFYIDIZXNRQD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 78171446 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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