BioLiP

PDB

BioLiP

PDB CCD ID:

N6F

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N3 O2

InChI:

InChI=1S/C16H16ClN3O2/c1-10(12-4-3-5-13(17)8-12)16(22)20-15-9-18-7-6-14(15)19-11(2)21/h3-10H,1-2H3,(H,20,22)(H,18,19,21)/t10-/m0/s1

InChIKey:

YRFAWMIACMUIGK-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
CACTVS 3.385	C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
CACTVS 3.385	C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2

Name:

(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

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).