Showing metabocard for Cetrorelix (HMDB0014261)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0014261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cetrorelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cetrorelix, also known as cetrotide or SB 75, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Cetrorelix is a drug which is used for the inhibition of premature lh surges in women undergoing controlled ovarian stimulation. When undergoing hormone treatment sometimes premature ovulation can occur, leading to eggs that are not ready for fertilization to be released. Due to a positive estradiol (E2) feedback at midcycle, GnRH liberation is enhanced resulting in an LH-surge. Cetrorelix is a very strong basic compound (based on its pKa). Cetrorelix competes with natural GnRH for binding to membrane receptors on pituitary cells and thus controls the release of LH and FSH in a dose-dependent manner. Cetrorelix does not allow the premature release of these eggs to occur. Cetrorelix is a synthetic decapeptide with gonadotropin-releasing hormone (GnRH) antagonistic activity. Cetrorelix was transformed by peptidases, and the (1-4) peptide was the predominant metabolite. Cetrorelix is a man-made hormone that blocks the effects of Gonadotropin Releasing Hormone (GnRH). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0014261 (Cetrorelix)
[NO NAME]
Mrv0541 04221219592D
Created with ChemWriter - http://chemwriter.com
102107 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0014261 (Cetrorelix)HMDB0014261
RDKit 3D
Cetrorelix
194199 0 0 0 0 0 0 0 0999 V2000
-0.8362 5.3744 10.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0014261 (Cetrorelix)
[NO NAME]
Mrv0541 04221219592D
Created with ChemWriter - http://chemwriter.com
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M END
> <DATABASE_ID>
HMDB0014261
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
> <INCHI_KEY>
SBNPWPIBESPSIF-MHWMIDJBSA-N
> <FORMULA>
C70H92ClN17O14
> <MOLECULAR_WEIGHT>
1431.038
> <EXACT_MASS>
1429.669818444
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
148.0903995678307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-1.7055381771284417
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.590298082972675
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49145482134492
> <JCHEM_PKA_STRONGEST_BASIC>
11.109391789497042
> <JCHEM_POLAR_SURFACE_AREA>
495.66999999999985
> <JCHEM_REFRACTIVITY>
384.1588000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0014261 (Cetrorelix)HMDB0014261
RDKit 3D
Cetrorelix
194199 0 0 0 0 0 0 0 0999 V2000
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0.0943 3.4779 7.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4174 3.8882 7.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 5.0726 6.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 5.0247 4.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0128 6.1905 4.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 7.4167 4.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 8.5683 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 9.8151 4.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 9.8975 6.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 8.7269 6.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 7.4852 6.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0621 2.6033 7.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9835 0.6653 4.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6253 -6.5075 3.5717 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.4192 -3.4553 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0262 -3.6479 0.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0238 -4.0970 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3954 2.6592 8.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1359 4.0045 8.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 4.0868 4.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6488 10.7318 4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 10.8508 6.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7050 0.5154 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 1.6460 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
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101194 1 0
M END
PDB for HMDB0014261 (Cetrorelix)HEADER PROTEIN 22-APR-12 NONE TITLE NULL COMPND MOLECULE: [NO NAME] SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-APR-12 0 HETATM 1 C UNK 0 4.891 -8.231 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.211 -7.438 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.570 -7.438 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.211 -5.854 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.570 -5.854 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.891 -5.061 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.891 -9.683 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.211 -10.476 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.532 -8.231 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.532 -9.683 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.532 -12.721 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 7.532 -14.305 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 6.211 -11.928 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 10.173 -12.721 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 8.852 -11.928 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.626 -11.928 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.814 -12.721 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 12.814 -14.305 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 11.626 -10.476 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.814 -9.683 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 14.135 -11.928 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 14.135 -10.476 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.814 -8.231 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.135 -7.438 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.587 -9.683 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.587 -8.231 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.587 -12.721 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.587 -14.305 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.776 -11.928 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 18.096 -12.721 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 16.776 -15.098 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.096 -14.305 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.776 -16.550 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 18.096 -17.342 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 19.549 -15.098 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.549 -16.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 19.549 -11.928 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.737 -12.721 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 20.737 -14.305 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 22.058 -11.928 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 23.379 -12.721 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 23.379 -14.305 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.831 -11.928 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 26.020 -12.721 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 24.831 -15.098 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 8.852 -10.476 0.000 0.00 0.00 O+0 HETATM 47 Cl UNK 0 16.776 -7.438 0.000 0.00 0.00 Cl+0 HETATM 48 O UNK 0 16.776 -10.476 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 19.549 -10.476 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 20.737 -9.683 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 24.831 -10.476 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 27.472 -15.098 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.472 -16.550 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.020 -14.305 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.020 -17.342 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.831 -16.550 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 28.793 -17.342 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 27.472 -11.928 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 28.793 -12.721 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 28.793 -14.305 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 30.113 -11.928 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 31.434 -12.721 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 31.434 -14.305 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 32.754 -11.928 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 34.075 -12.721 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 35.396 -11.928 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 36.716 -12.721 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 36.716 -14.305 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 38.037 -11.928 0.000 0.00 0.00 N+0 HETATM 70 O UNK 0 37.905 -15.230 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 39.225 -14.437 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 32.754 -15.098 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 27.472 -10.476 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 28.793 -9.683 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 28.793 -8.231 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 30.113 -7.438 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 30.113 -5.854 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 28.793 -5.061 0.000 0.00 0.00 O+0 HETATM 79 N UNK 0 31.434 -5.061 0.000 0.00 0.00 N+0 HETATM 80 O UNK 0 32.754 -10.476 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 35.396 -10.476 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 36.716 -9.683 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 36.716 -8.231 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 38.037 -7.438 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 38.037 -5.854 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 36.716 -5.061 0.000 0.00 0.00 N+0 HETATM 87 N UNK 0 39.357 -5.061 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 39.225 -12.853 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 38.433 -10.476 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 40.414 -11.928 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 40.017 -10.476 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 40.546 -15.230 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 40.546 -16.682 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 41.866 -17.475 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 39.225 -17.475 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 43.187 -16.682 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 41.866 -19.059 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 32.754 -16.550 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 34.075 -14.305 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 8.852 -15.098 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 8.852 -16.550 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 10.173 -14.305 0.000 0.00 0.00 C+0 CONECT 1 3 7 2 CONECT 2 1 4 9 CONECT 3 1 5 CONECT 4 2 6 CONECT 5 3 6 CONECT 6 4 5 CONECT 7 1 8 CONECT 8 7 13 10 CONECT 9 2 10 CONECT 10 8 9 CONECT 11 13 15 12 CONECT 12 11 100 CONECT 13 8 11 CONECT 14 15 16 CONECT 15 11 14 46 CONECT 16 14 19 17 CONECT 17 16 21 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 23 22 CONECT 21 17 27 CONECT 22 20 25 CONECT 23 20 24 CONECT 24 23 26 CONECT 25 22 26 CONECT 26 24 25 47 CONECT 27 21 29 28 CONECT 28 27 31 CONECT 29 27 30 48 CONECT 30 29 37 CONECT 31 28 33 32 CONECT 32 31 35 CONECT 33 31 34 CONECT 34 33 36 CONECT 35 32 36 CONECT 36 34 35 CONECT 37 30 38 49 CONECT 38 37 40 39 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 43 42 CONECT 42 41 45 CONECT 43 41 44 51 CONECT 44 43 58 CONECT 45 42 56 54 CONECT 46 15 CONECT 47 26 CONECT 48 29 CONECT 49 37 50 CONECT 50 49 CONECT 51 43 CONECT 52 54 53 CONECT 53 52 55 57 CONECT 54 45 52 CONECT 55 53 56 CONECT 56 45 55 CONECT 57 53 CONECT 58 44 59 73 CONECT 59 58 61 60 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 64 63 CONECT 63 62 72 CONECT 64 62 65 80 CONECT 65 64 66 CONECT 66 65 67 81 CONECT 67 66 69 68 CONECT 68 67 CONECT 69 67 88 89 CONECT 70 71 CONECT 71 70 88 92 CONECT 72 63 98 99 CONECT 73 58 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 64 CONECT 81 66 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 69 71 90 CONECT 89 69 91 CONECT 90 88 91 CONECT 91 89 90 CONECT 92 71 93 CONECT 93 92 94 95 CONECT 94 93 96 97 CONECT 95 93 CONECT 96 94 CONECT 97 94 CONECT 98 72 CONECT 99 72 CONECT 100 12 101 102 CONECT 101 100 CONECT 102 100 MASTER 0 0 0 0 0 0 0 0 102 0 214 0 END 3D PDB for HMDB0014261 (Cetrorelix)COMPND HMDB0014261 HETATM 1 C1 UNL 1 -0.836 5.374 10.950 1.00 0.00 C HETATM 2 C2 UNL 1 -0.343 4.459 9.923 1.00 0.00 C HETATM 3 O1 UNL 1 0.339 3.417 10.348 1.00 0.00 O HETATM 4 N1 UNL 1 -0.480 4.517 8.524 1.00 0.00 N HETATM 5 C3 UNL 1 0.094 3.478 7.651 1.00 0.00 C HETATM 6 C4 UNL 1 1.417 3.888 7.171 1.00 0.00 C HETATM 7 C5 UNL 1 1.637 5.073 6.361 1.00 0.00 C HETATM 8 C6 UNL 1 1.776 5.025 4.965 1.00 0.00 C HETATM 9 C7 UNL 1 2.013 6.191 4.256 1.00 0.00 C HETATM 10 C8 UNL 1 2.126 7.417 4.823 1.00 0.00 C HETATM 11 C9 UNL 1 2.358 8.568 4.102 1.00 0.00 C HETATM 12 C10 UNL 1 2.466 9.815 4.695 1.00 0.00 C HETATM 13 C11 UNL 1 2.334 9.898 6.067 1.00 0.00 C HETATM 14 C12 UNL 1 2.100 8.727 6.780 1.00 0.00 C HETATM 15 C13 UNL 1 1.992 7.485 6.209 1.00 0.00 C HETATM 16 C14 UNL 1 1.756 6.341 6.928 1.00 0.00 C HETATM 17 C15 UNL 1 -0.865 2.810 6.785 1.00 0.00 C HETATM 18 O2 UNL 1 -2.062 2.603 7.204 1.00 0.00 O HETATM 19 N2 UNL 1 -0.592 2.355 5.501 1.00 0.00 N HETATM 20 C16 UNL 1 -1.390 1.679 4.541 1.00 0.00 C HETATM 21 C17 UNL 1 -0.696 0.381 4.173 1.00 0.00 C HETATM 22 C18 UNL 1 0.684 0.619 3.752 1.00 0.00 C HETATM 23 C19 UNL 1 1.646 0.436 4.755 1.00 0.00 C HETATM 24 C20 UNL 1 2.984 0.665 4.568 1.00 0.00 C HETATM 25 C21 UNL 1 3.400 1.097 3.332 1.00 0.00 C HETATM 26 CL1 UNL 1 5.120 1.402 3.032 1.00 0.00 CL HETATM 27 C22 UNL 1 2.516 1.291 2.327 1.00 0.00 C HETATM 28 C23 UNL 1 1.166 1.046 2.553 1.00 0.00 C HETATM 29 C24 UNL 1 -2.190 2.340 3.552 1.00 0.00 C HETATM 30 O3 UNL 1 -2.792 3.403 3.798 1.00 0.00 O HETATM 31 N3 UNL 1 -2.363 1.828 2.219 1.00 0.00 N HETATM 32 C25 UNL 1 -3.196 2.373 1.233 1.00 0.00 C HETATM 33 C26 UNL 1 -3.698 1.323 0.248 1.00 0.00 C HETATM 34 C27 UNL 1 -4.421 0.181 0.740 1.00 0.00 C HETATM 35 C28 UNL 1 -5.774 0.094 0.888 1.00 0.00 C HETATM 36 C29 UNL 1 -6.325 -1.112 1.297 1.00 0.00 C HETATM 37 C30 UNL 1 -5.547 -2.227 1.561 1.00 0.00 C HETATM 38 N4 UNL 1 -4.204 -2.128 1.415 1.00 0.00 N HETATM 39 C31 UNL 1 -3.656 -0.970 1.017 1.00 0.00 C HETATM 40 C32 UNL 1 -2.476 3.337 0.262 1.00 0.00 C HETATM 41 O4 UNL 1 -1.268 3.439 0.337 1.00 0.00 O HETATM 42 N5 UNL 1 -3.316 3.974 -0.634 1.00 0.00 N HETATM 43 C33 UNL 1 -3.021 4.798 -1.779 1.00 0.00 C HETATM 44 C34 UNL 1 -2.988 6.249 -1.552 1.00 0.00 C HETATM 45 O5 UNL 1 -2.713 6.987 -2.712 1.00 0.00 O HETATM 46 C35 UNL 1 -1.607 4.327 -2.240 1.00 0.00 C HETATM 47 O6 UNL 1 -0.647 4.937 -1.766 1.00 0.00 O HETATM 48 N6 UNL 1 -1.526 3.255 -3.108 1.00 0.00 N HETATM 49 C36 UNL 1 -0.505 2.522 -3.728 1.00 0.00 C HETATM 50 C37 UNL 1 0.680 2.013 -2.957 1.00 0.00 C HETATM 51 C38 UNL 1 1.521 3.053 -2.350 1.00 0.00 C HETATM 52 C39 UNL 1 1.670 3.198 -1.010 1.00 0.00 C HETATM 53 C40 UNL 1 2.423 4.252 -0.471 1.00 0.00 C HETATM 54 C41 UNL 1 3.021 5.159 -1.290 1.00 0.00 C HETATM 55 O7 UNL 1 3.772 6.216 -0.770 1.00 0.00 O HETATM 56 C42 UNL 1 2.887 5.040 -2.662 1.00 0.00 C HETATM 57 C43 UNL 1 2.156 4.011 -3.172 1.00 0.00 C HETATM 58 C44 UNL 1 -1.010 1.495 -4.683 1.00 0.00 C HETATM 59 O8 UNL 1 -1.791 1.835 -5.580 1.00 0.00 O HETATM 60 N7 UNL 1 -0.578 0.192 -4.512 1.00 0.00 N HETATM 61 C45 UNL 1 -0.877 -0.977 -5.336 1.00 0.00 C HETATM 62 C46 UNL 1 -2.213 -1.515 -5.232 1.00 0.00 C HETATM 63 C47 UNL 1 -2.796 -1.997 -3.963 1.00 0.00 C HETATM 64 C48 UNL 1 -4.256 -2.376 -4.328 1.00 0.00 C HETATM 65 N8 UNL 1 -5.002 -2.781 -3.193 1.00 0.00 N HETATM 66 C49 UNL 1 -6.381 -3.110 -3.364 1.00 0.00 C HETATM 67 N9 UNL 1 -7.245 -3.515 -2.338 1.00 0.00 N HETATM 68 O9 UNL 1 -6.903 -3.035 -4.533 1.00 0.00 O HETATM 69 C50 UNL 1 0.278 -1.862 -5.280 1.00 0.00 C HETATM 70 O10 UNL 1 1.289 -1.416 -4.556 1.00 0.00 O HETATM 71 N10 UNL 1 0.495 -3.107 -5.877 1.00 0.00 N HETATM 72 C51 UNL 1 1.844 -3.735 -5.648 1.00 0.00 C HETATM 73 C52 UNL 1 2.750 -2.844 -6.400 1.00 0.00 C HETATM 74 C53 UNL 1 4.208 -3.049 -6.441 1.00 0.00 C HETATM 75 C54 UNL 1 4.740 -4.304 -7.015 1.00 0.00 C HETATM 76 C55 UNL 1 4.779 -1.874 -7.287 1.00 0.00 C HETATM 77 C56 UNL 1 2.094 -3.917 -4.213 1.00 0.00 C HETATM 78 O11 UNL 1 1.189 -3.606 -3.365 1.00 0.00 O HETATM 79 N11 UNL 1 3.300 -4.418 -3.701 1.00 0.00 N HETATM 80 C57 UNL 1 3.544 -4.555 -2.216 1.00 0.00 C HETATM 81 C58 UNL 1 4.308 -5.862 -2.171 1.00 0.00 C HETATM 82 C59 UNL 1 4.880 -6.247 -0.901 1.00 0.00 C HETATM 83 C60 UNL 1 4.112 -6.372 0.343 1.00 0.00 C HETATM 84 N12 UNL 1 5.099 -6.859 1.354 1.00 0.00 N HETATM 85 C61 UNL 1 4.791 -6.999 2.727 1.00 0.00 C HETATM 86 N13 UNL 1 5.625 -6.508 3.572 1.00 0.00 N HETATM 87 N14 UNL 1 3.627 -7.644 3.215 1.00 0.00 N HETATM 88 C62 UNL 1 4.419 -3.455 -1.847 1.00 0.00 C HETATM 89 O12 UNL 1 5.498 -3.460 -2.576 1.00 0.00 O HETATM 90 N15 UNL 1 4.240 -2.452 -0.871 1.00 0.00 N HETATM 91 C63 UNL 1 5.402 -1.551 -0.560 1.00 0.00 C HETATM 92 C64 UNL 1 4.731 -0.192 -0.824 1.00 0.00 C HETATM 93 C65 UNL 1 3.256 -0.462 -0.877 1.00 0.00 C HETATM 94 C66 UNL 1 3.257 -1.825 -0.095 1.00 0.00 C HETATM 95 C67 UNL 1 1.961 -2.210 0.260 1.00 0.00 C HETATM 96 O13 UNL 1 1.073 -1.268 0.382 1.00 0.00 O HETATM 97 N16 UNL 1 1.466 -3.508 0.517 1.00 0.00 N HETATM 98 C68 UNL 1 0.026 -3.648 0.904 1.00 0.00 C HETATM 99 C69 UNL 1 0.024 -4.097 2.350 1.00 0.00 C HETATM 100 C70 UNL 1 -0.566 -4.677 0.069 1.00 0.00 C HETATM 101 N17 UNL 1 -1.952 -4.999 0.227 1.00 0.00 N HETATM 102 O14 UNL 1 0.100 -5.294 -0.790 1.00 0.00 O HETATM 103 H1 UNL 1 -0.961 6.395 10.568 1.00 0.00 H HETATM 104 H2 UNL 1 -1.750 4.969 11.478 1.00 0.00 H HETATM 105 H3 UNL 1 -0.070 5.423 11.800 1.00 0.00 H HETATM 106 H4 UNL 1 -0.980 5.287 8.049 1.00 0.00 H HETATM 107 H5 UNL 1 0.395 2.659 8.483 1.00 0.00 H HETATM 108 H6 UNL 1 1.908 3.014 6.630 1.00 0.00 H HETATM 109 H7 UNL 1 2.136 4.005 8.064 1.00 0.00 H HETATM 110 H8 UNL 1 1.728 4.087 4.439 1.00 0.00 H HETATM 111 H9 UNL 1 2.122 6.126 3.157 1.00 0.00 H HETATM 112 H10 UNL 1 2.447 8.471 3.033 1.00 0.00 H HETATM 113 H11 UNL 1 2.649 10.732 4.107 1.00 0.00 H HETATM 114 H12 UNL 1 2.411 10.851 6.560 1.00 0.00 H HETATM 115 H13 UNL 1 1.990 8.775 7.864 1.00 0.00 H HETATM 116 H14 UNL 1 1.656 6.425 8.018 1.00 0.00 H HETATM 117 H15 UNL 1 0.454 2.546 5.224 1.00 0.00 H HETATM 118 H16 UNL 1 -2.255 1.249 5.262 1.00 0.00 H HETATM 119 H17 UNL 1 -1.267 -0.210 3.470 1.00 0.00 H HETATM 120 H18 UNL 1 -0.682 -0.234 5.113 1.00 0.00 H HETATM 121 H19 UNL 1 1.374 0.098 5.762 1.00 0.00 H HETATM 122 H20 UNL 1 3.705 0.515 5.348 1.00 0.00 H HETATM 123 H21 UNL 1 2.826 1.646 1.352 1.00 0.00 H HETATM 124 H22 UNL 1 0.481 1.213 1.733 1.00 0.00 H HETATM 125 H23 UNL 1 -1.817 0.964 1.984 1.00 0.00 H HETATM 126 H24 UNL 1 -4.006 2.963 1.614 1.00 0.00 H HETATM 127 H25 UNL 1 -4.426 1.888 -0.425 1.00 0.00 H HETATM 128 H26 UNL 1 -2.879 1.068 -0.477 1.00 0.00 H HETATM 129 H27 UNL 1 -6.452 0.924 0.699 1.00 0.00 H HETATM 130 H28 UNL 1 -7.422 -1.164 1.413 1.00 0.00 H HETATM 131 H29 UNL 1 -5.952 -3.178 1.879 1.00 0.00 H HETATM 132 H30 UNL 1 -2.578 -0.994 0.919 1.00 0.00 H HETATM 133 H31 UNL 1 -4.389 3.882 -0.497 1.00 0.00 H HETATM 134 H32 UNL 1 -3.631 4.499 -2.624 1.00 0.00 H HETATM 135 H33 UNL 1 -2.129 6.495 -0.870 1.00 0.00 H HETATM 136 H34 UNL 1 -3.895 6.679 -1.095 1.00 0.00 H HETATM 137 H35 UNL 1 -2.168 6.433 -3.314 1.00 0.00 H HETATM 138 H36 UNL 1 -2.558 2.862 -3.361 1.00 0.00 H HETATM 139 H37 UNL 1 0.033 3.350 -4.400 1.00 0.00 H HETATM 140 H38 UNL 1 0.391 1.245 -2.222 1.00 0.00 H HETATM 141 H39 UNL 1 1.355 1.461 -3.679 1.00 0.00 H HETATM 142 H40 UNL 1 1.238 2.515 -0.300 1.00 0.00 H HETATM 143 H41 UNL 1 2.542 4.366 0.601 1.00 0.00 H HETATM 144 H42 UNL 1 3.870 6.309 0.217 1.00 0.00 H HETATM 145 H43 UNL 1 3.386 5.793 -3.274 1.00 0.00 H HETATM 146 H44 UNL 1 2.046 3.909 -4.240 1.00 0.00 H HETATM 147 H45 UNL 1 0.046 -0.049 -3.696 1.00 0.00 H HETATM 148 H46 UNL 1 -0.858 -0.496 -6.406 1.00 0.00 H HETATM 149 H47 UNL 1 -2.995 -0.813 -5.686 1.00 0.00 H HETATM 150 H48 UNL 1 -2.287 -2.392 -5.962 1.00 0.00 H HETATM 151 H49 UNL 1 -2.915 -1.199 -3.197 1.00 0.00 H HETATM 152 H50 UNL 1 -2.389 -2.950 -3.565 1.00 0.00 H HETATM 153 H51 UNL 1 -4.197 -3.165 -5.122 1.00 0.00 H HETATM 154 H52 UNL 1 -4.724 -1.498 -4.798 1.00 0.00 H HETATM 155 H53 UNL 1 -4.590 -2.849 -2.245 1.00 0.00 H HETATM 156 H54 UNL 1 -8.111 -4.050 -2.538 1.00 0.00 H HETATM 157 H55 UNL 1 -7.018 -3.280 -1.355 1.00 0.00 H HETATM 158 H56 UNL 1 -0.213 -3.574 -6.440 1.00 0.00 H HETATM 159 H57 UNL 1 1.804 -4.758 -6.094 1.00 0.00 H HETATM 160 H58 UNL 1 2.428 -3.008 -7.518 1.00 0.00 H HETATM 161 H59 UNL 1 2.566 -1.757 -6.257 1.00 0.00 H HETATM 162 H60 UNL 1 4.674 -2.891 -5.425 1.00 0.00 H HETATM 163 H61 UNL 1 5.463 -4.121 -7.857 1.00 0.00 H HETATM 164 H62 UNL 1 3.973 -5.058 -7.275 1.00 0.00 H HETATM 165 H63 UNL 1 5.377 -4.816 -6.244 1.00 0.00 H HETATM 166 H64 UNL 1 3.957 -1.246 -7.675 1.00 0.00 H HETATM 167 H65 UNL 1 5.316 -2.259 -8.154 1.00 0.00 H HETATM 168 H66 UNL 1 5.441 -1.240 -6.661 1.00 0.00 H HETATM 169 H67 UNL 1 4.100 -4.736 -4.262 1.00 0.00 H HETATM 170 H68 UNL 1 2.611 -4.633 -1.707 1.00 0.00 H HETATM 171 H69 UNL 1 5.084 -5.870 -2.995 1.00 0.00 H HETATM 172 H70 UNL 1 3.553 -6.640 -2.515 1.00 0.00 H HETATM 173 H71 UNL 1 5.411 -7.289 -1.016 1.00 0.00 H HETATM 174 H72 UNL 1 5.808 -5.624 -0.630 1.00 0.00 H HETATM 175 H73 UNL 1 3.924 -5.321 0.725 1.00 0.00 H HETATM 176 H74 UNL 1 3.192 -6.922 0.353 1.00 0.00 H HETATM 177 H75 UNL 1 6.075 -7.125 1.078 1.00 0.00 H HETATM 178 H76 UNL 1 5.507 -6.552 4.592 1.00 0.00 H HETATM 179 H77 UNL 1 2.790 -7.103 3.507 1.00 0.00 H HETATM 180 H78 UNL 1 3.599 -8.676 3.288 1.00 0.00 H HETATM 181 H79 UNL 1 5.660 -1.648 0.519 1.00 0.00 H HETATM 182 H80 UNL 1 6.252 -1.740 -1.194 1.00 0.00 H HETATM 183 H81 UNL 1 5.125 0.223 -1.754 1.00 0.00 H HETATM 184 H82 UNL 1 4.901 0.489 0.048 1.00 0.00 H HETATM 185 H83 UNL 1 2.590 0.249 -0.450 1.00 0.00 H HETATM 186 H84 UNL 1 2.960 -0.786 -1.913 1.00 0.00 H HETATM 187 H85 UNL 1 3.800 -1.474 0.876 1.00 0.00 H HETATM 188 H86 UNL 1 1.995 -4.383 0.471 1.00 0.00 H HETATM 189 H87 UNL 1 -0.471 -2.673 0.839 1.00 0.00 H HETATM 190 H88 UNL 1 1.040 -4.439 2.643 1.00 0.00 H HETATM 191 H89 UNL 1 -0.145 -3.180 2.987 1.00 0.00 H HETATM 192 H90 UNL 1 -0.754 -4.843 2.581 1.00 0.00 H HETATM 193 H91 UNL 1 -2.607 -4.597 -0.459 1.00 0.00 H HETATM 194 H92 UNL 1 -2.309 -5.617 0.992 1.00 0.00 H CONECT 1 2 103 104 105 CONECT 2 3 3 4 CONECT 4 5 106 CONECT 5 6 17 107 CONECT 6 7 108 109 CONECT 7 8 8 16 CONECT 8 9 110 CONECT 9 10 10 111 CONECT 10 11 15 CONECT 11 12 12 112 CONECT 12 13 113 CONECT 13 14 14 114 CONECT 14 15 115 CONECT 15 16 16 CONECT 16 116 CONECT 17 18 18 19 CONECT 19 20 117 CONECT 20 21 29 118 CONECT 21 22 119 120 CONECT 22 23 23 28 CONECT 23 24 121 CONECT 24 25 25 122 CONECT 25 26 27 CONECT 27 28 28 123 CONECT 28 124 CONECT 29 30 30 31 CONECT 31 32 125 CONECT 32 33 40 126 CONECT 33 34 127 128 CONECT 34 35 35 39 CONECT 35 36 129 CONECT 36 37 37 130 CONECT 37 38 131 CONECT 38 39 39 CONECT 39 132 CONECT 40 41 41 42 CONECT 42 43 133 CONECT 43 44 46 134 CONECT 44 45 135 136 CONECT 45 137 CONECT 46 47 47 48 CONECT 48 49 138 CONECT 49 50 58 139 CONECT 50 51 140 141 CONECT 51 52 52 57 CONECT 52 53 142 CONECT 53 54 54 143 CONECT 54 55 56 CONECT 55 144 CONECT 56 57 57 145 CONECT 57 146 CONECT 58 59 59 60 CONECT 60 61 147 CONECT 61 62 69 148 CONECT 62 63 149 150 CONECT 63 64 151 152 CONECT 64 65 153 154 CONECT 65 66 155 CONECT 66 67 68 68 CONECT 67 156 157 CONECT 69 70 70 71 CONECT 71 72 158 CONECT 72 73 77 159 CONECT 73 74 160 161 CONECT 74 75 76 162 CONECT 75 163 164 165 CONECT 76 166 167 168 CONECT 77 78 78 79 CONECT 79 80 169 CONECT 80 81 88 170 CONECT 81 82 171 172 CONECT 82 83 173 174 CONECT 83 84 175 176 CONECT 84 85 177 CONECT 85 86 86 87 CONECT 86 178 CONECT 87 179 180 CONECT 88 89 89 90 CONECT 90 91 94 CONECT 91 92 181 182 CONECT 92 93 183 184 CONECT 93 94 185 186 CONECT 94 95 187 CONECT 95 96 96 97 CONECT 97 98 188 CONECT 98 99 100 189 CONECT 99 190 191 192 CONECT 100 101 102 102 CONECT 101 193 194 END SMILES for HMDB0014261 (Cetrorelix)CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O INCHI for HMDB0014261 (Cetrorelix)InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1 3D Structure for HMDB0014261 (Cetrorelix) | 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| Synonyms |
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| Chemical Formula | C70H92ClN17O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1431.038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1429.669818444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | cetrorelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 120287-85-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SBNPWPIBESPSIF-MHWMIDJBSA-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 heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | 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 Collision Cross Sections
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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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | 10482082 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Wikipedia Link | Cetrorelix | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | 25074887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| ChEBI ID | 59224 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Enzymes
- General function:
- Involved in G-protein coupled receptor protein signaling pathway
- Specific function:
- Receptor for lutropin-choriogonadotropic hormone. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
- Gene Name:
- LHCGR
- Uniprot ID:
- P22888
- Molecular weight:
- 78642.0
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
- Ascoli M, Fanelli F, Segaloff DL: The lutropin/choriogonadotropin receptor, a 2002 perspective. Endocr Rev. 2002 Apr;23(2):141-74. [PubMed:11943741 ]
- General function:
- Involved in G-protein coupled receptor protein signaling pathway
- Specific function:
- Receptor for gonadotropin releasing hormone (GnRH) that mediates the action of GnRH to stimulate the secretion of the gonadotropic hormones luteinizing hormone (LH) and follicle- stimulating hormone (FSH). This receptor mediates its action by association with G-proteins that activate a phosphatidylinositol- calcium second messenger system. Isoform 2 may act as an inhibitor of GnRH-R signaling
- Gene Name:
- GNRHR
- Uniprot ID:
- P30968
- Molecular weight:
- 37730.4
References
- Volker P, Grundker C, Schmidt O, Schulz KD, Emons G: Expression of receptors for luteinizing hormone-releasing hormone in human ovarian and endometrial cancers: frequency, autoregulation, and correlation with direct antiproliferative activity of luteinizing hormone-releasing hormone analogues. Am J Obstet Gynecol. 2002 Feb;186(2):171-9. [PubMed:11854630 ]
- Zapatero-Caballero H, Sanchez-Franco F, Guerra-Perez N, Fernandez-Mendez C, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of male rats. Biol Reprod. 2003 May;68(5):1764-70. Epub 2002 Dec 11. [PubMed:12606421 ]
- Zapatero-Caballero H, Sanchez-Franco F, Fernandez-Mendez C, Garcia-San Frutos M, Botella-Cubells LM, Fernandez-Vazquez G: Gonadotropin-releasing hormone receptor gene expression during pubertal development of female rats. Biol Reprod. 2004 Feb;70(2):348-55. Epub 2003 Oct 15. [PubMed:14561652 ]
- Roth C, Hegemann F, Hildebrandt J, Balzer I, Witt A, Wuttke W, Jarry H: Pituitary and gonadal effects of GnRH (gonadotropin releasing hormone) analogues in two peripubertal female rat models. Pediatr Res. 2004 Jan;55(1):126-33. Epub 2003 Nov 6. [PubMed:14605254 ]
- Castellon E, Clementi M, Hitschfeld C, Sanchez C, Benitez D, Saenz L, Contreras H, Huidobro C: Effect of leuprolide and cetrorelix on cell growth, apoptosis, and GnRH receptor expression in primary cell cultures from human prostate carcinoma. Cancer Invest. 2006 Apr-May;24(3):261-8. [PubMed:16809153 ]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]