BioLiP

PDB

BioLiP

PDB CCD ID:

A1BIU

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl N O2

InChI:

InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1

InChIKey:

QGJGBYXRJVIYGA-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](C(O)=O)c1ccc(Cl)cc1
CACTVS 3.385	N[C@H](C(O)=O)c1ccc(Cl)cc1
ACDLabs 14.52	NC(c1ccc(Cl)cc1)C(=O)O
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1[C@@H](C(=O)O)N)Cl
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(C(=O)O)N)Cl

Name:

(2S)-amino(4-chlorophenyl)acetic acid

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).