BIM 23268   Click here for help

GtoPdb Ligand ID: 2083

Synonyms: BIM23268
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)C(O)C)Cc1ccccc1)C(=O)N)Cc1c[nH]c2c1cccc2
Isomeric SMILES NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)Cc1ccccc1)C(=O)N)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C54H67N11O9S2/c1-32(66)46-54(74)63-43(27-35-19-9-4-10-20-35)52(72)64-45(47(57)67)31-76-75-30-38(56)48(68)60-41(25-33-15-5-2-6-16-33)50(70)61-42(26-34-17-7-3-8-18-34)51(71)62-44(28-36-29-58-39-22-12-11-21-37(36)39)53(73)59-40(49(69)65-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,58,66H,13-14,23-28,30-31,55-56H2,1H3,(H2,57,67)(H,59,73)(H,60,68)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,69)/t32-,38+,40+,41+,42+,43+,44-,45+,46+/m1/s1
InChI Key JNMPZUZCPFIJGJ-OCZUONHDSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-10-(1-hydroxyethyl)-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-7,19,22-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
Synonyms Click here for help
BIM23268
Database Links Click here for help
CAS Registry No. 181650-80-6
GtoPdb PubChem SID 135652037
PubChem CID 5311026
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