BioLiP

PDB

BioLiP

PDB CCD ID:

2C0

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O2

InChI:

InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

InChIKey:

KPYSYYIEGFHWSV-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)C(CN)CC(=O)O
CACTVS 3.385	NC[CH](CC(O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(CC(=O)O)CN)Cl
OpenEye OEToolkits 1.7.6	c1cc(ccc1[C@@H](CC(=O)O)CN)Cl
CACTVS 3.385	NC[C@H](CC(O)=O)c1ccc(Cl)cc1

Name:

baclofen;
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid

ChEMBL:

CHEMBL301742

DrugBank:

DB08891

ZINC:

ZINC000000000061

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).