SEQ2FUN

BioLiP

PDB CCD ID: DBO
Number of entries in BioLiP: 4
Chemical formula: C33 H32 N2 O3
InChI: InChI=1S/C33H32N2O3/c1-23-10-9-13-25(18-23)21-34-22-30(36)29(19-24-11-3-2-4-12-24)35-33(37)28-20-26-14-5-7-16-31(26)38-32-17-8-6-15-27(28)32/h2-18,20,29-30,34,36H,19,21-22H2,1H3,(H,35,37)/t29-,30+/m0/s1
InChIKey: BNWZCXDHHPBQOX-XZWHSSHBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O
CACTVS 3.341Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
CACTVS 3.341Cc1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
ACDLabs 10.04O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4ccccc4)C(O)CNCc5cccc(c5)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O
Name:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
ZINC: ZINC000013979653
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).