BioLiP

PDB

BioLiP

PDB CCD ID:

4VN

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N2 O3

InChI:

InChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)

InChIKey:

ZHEDDGBFOGXDOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)Cl
CACTVS 3.385	OCc1ccc(Cl)c(c1)c2ccc(nc2)N3CCC(CC3)C(O)=O
ACDLabs 12.01	c3c(Cl)c(c1cnc(cc1)N2CCC(CC2)C(O)=O)cc(c3)CO

Name:

1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid

ZINC:

ZINC000584905183

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).