BioLiP

PDB

BioLiP

PDB CCD ID:

DGW

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl2 N O

InChI:

InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1

InChIKey:

OHRDCQFCAWLDBP-SBUREZEXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl
OpenEye OEToolkits 1.9.2	Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl
CACTVS 3.385	Cc1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c4c(Cl)cccc4Cl
ACDLabs 12.01	Clc1cccc(Cl)c1C2CCN(CC2)CC4CC(O)c3cccc(c3CC4)C
OpenEye OEToolkits 1.9.2	Cc1cccc2c1CCC(CC2O)CN3CCC(CC3)c4c(cccc4Cl)Cl

Name:

(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

ChEMBL:

CHEMBL559569

ZINC:

ZINC000003964905

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).