BioLiP

PDB

BioLiP

PDB CCD ID:

KX9

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O

InChI:

InChI=1S/C17H15ClN4O/c1-12(13-4-2-5-14(18)10-13)17(23)21-15-11-19-8-6-16(15)22-9-3-7-20-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1

InChIKey:

LMUJWKIRCRWFKF-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3
ACDLabs 12.01	Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1cccn1
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3
CACTVS 3.385	C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3

Name:

(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]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).