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BioLiP

PDB CCD ID: EH5
Number of entries in BioLiP: 1
Chemical formula: C46 H51 N3 O10
InChI: InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1
InChIKey: PJQGNNQTZMYXOB-HAMMGQCISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O)c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)CCC6CCC7OCOC7C6
CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O
CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O
Name:N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE
DrugBank: DB03063
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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