BioLiP

PDB

BioLiP

PDB CCD ID:

6HH

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl N2 O2

InChI:

InChI=1S/C23H21ClN2O2/c24-19-9-5-16(6-10-19)20-13-17(14-26-21(20)25)15-3-7-18(8-4-15)23(22(27)28)11-1-2-12-23/h3-10,13-14H,1-2,11-12H2,(H2,25,26)(H,27,28)

InChIKey:

VHQILBJBMFWZGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3ccc(cc3)Cl)c4
OpenEye OEToolkits 2.0.4	c1cc(ccc1c2cc(c(nc2)N)c3ccc(cc3)Cl)C4(CCCC4)C(=O)O
CACTVS 3.385	Nc1ncc(cc1c2ccc(Cl)cc2)c3ccc(cc3)C4(CCCC4)C(O)=O

Name:

1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid

ChEMBL:

CHEMBL4778859

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).