GR138676   

GtoPdb Ligand ID: 2128

Synonyms: GR 138676 | GR-138676
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCC2C1C(=O)N(C2)C(C(=O)NC(COCc1ccccc1)COCc1ccccc1)CC(C)C)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)CC(=O)O)Cc1[nH]cnc1)NC(=O)C(CC(=O)O)N
Isomeric SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@@H]1C(=O)N(C2)[C@@H](C(=O)NC(COCc1ccccc1)COCc1ccccc1)CC(C)C)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)CC(=O)O)Cc1[nH]cnc1)NC(=O)[C@H](CC(=O)O)N
InChI InChI=1S/C75H92N12O15S/c1-47(2)33-63(73(98)79-55(44-101-42-51-25-15-7-16-26-51)45-102-43-52-27-17-8-18-28-52)87-41-53-29-31-86(66(53)75(87)100)74(99)62(36-50-23-13-6-14-24-50)85-70(95)59(35-49-21-11-5-12-22-49)81-69(94)58(34-48-19-9-4-10-20-48)82-72(97)61(39-65(90)91)84-71(96)60(37-54-40-77-46-78-54)83-68(93)57(30-32-103-3)80-67(92)56(76)38-64(88)89/h4-28,40,46-47,53,55-63,66H,29-39,41-45,76H2,1-3H3,(H,77,78)(H,79,98)(H,80,92)(H,81,94)(H,82,97)(H,83,93)(H,84,96)(H,85,95)(H,88,89)(H,90,91)/t53-,56+,57+,58+,59+,60+,61+,62+,63-,66-/m1/s1
InChI Key SHZVIDXXKGEHEF-QEPUNBJPSA-N
Classification
Compound class Peptide or derivative
Synonyms
GR 138676 | GR-138676
Database Links
CAS Registry No. 161407-64-3
GtoPdb PubChem SID 135652174
PubChem CID 25088319
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