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BioLiP Library

PDB CCD ID: 8UE
Number of entries in BioLiP: 1
Chemical formula: C34 H34 Cl N3 O3
InChI: InChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1
InChIKey: BWBXSBFNPJZWIY-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[CH]6C[CH](C=C(C)C6)c35)cc2)ccc1O
OpenEye OEToolkits 2.0.6CC1=C[C@@H]2C[C@H](C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O
CACTVS 3.385COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C@@H]6C[C@@H](C=C(C)C6)c35)cc2)ccc1O
OpenEye OEToolkits 2.0.6CC1=CC2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O
Name: 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide
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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