BioLiP

PDB

BioLiP

PDB CCD ID:

7T2

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O2

InChI:

InChI=1S/C10H12ClNO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m0/s1

InChIKey:

PVXYVWVFWHBBMH-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@@H](Cc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CNC(Cc1ccc(cc1)Cl)C(=O)O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1ccc(cc1)Cl)C(=O)O
CACTVS 3.385	CN[CH](Cc1ccc(Cl)cc1)C(O)=O

Name:

(2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic 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).