BioLiP

PDB

BioLiP

PDB CCD ID:

ID6

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N O2

InChI:

InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3

InChIKey:

PTQJXFLYSQXYEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
OpenEye OEToolkits 1.7.6	CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
CACTVS 3.385	CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12

Name:

2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one

ZINC:

ZINC000000054455

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).