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BioLiP

PDB CCD ID: A88
Number of entries in BioLiP: 2
Chemical formula: C34 H37 N3 O6
InChI: InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
InChIKey: PMBZSBGCSQGJAQ-GRKNLSHJSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccccc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5
CACTVS 3.341COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
CACTVS 3.341COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
Name:(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE;
A-98881
ChEMBL: CHEMBL443030
DrugBank: DB02804
ZINC: ZINC000003833857
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)(download the PDF file).
  • 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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