BioLiP

PDB

BioLiP

PDB CCD ID:

A1BIY

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 O

InChI:

InChI=1S/C9H11ClN2O/c1-12-9(13)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3,(H,12,13)/t8-/m0/s1

InChIKey:

YSGQKDVWEMDTDS-QMMMGPOBSA-N

SMILES:

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

Name:

(2S)-2-amino-2-(4-chlorophenyl)-N-methylacetamide

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).