BioLiP

PDB

BioLiP

PDB CCD ID:

MF0

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O

InChI:

InChI=1S/C14H14ClN3O/c1-9-3-4-16-8-13(9)18-14(19)10(2)11-5-12(15)7-17-6-11/h3-8,10H,1-2H3,(H,18,19)/t10-/m1/s1

InChIKey:

SEFKQYGCOOMXHK-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@H](C)c2cc(cnc2)Cl
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(C)c2cc(cnc2)Cl
CACTVS 3.385	C[C@@H](C(=O)Nc1cnccc1C)c2cncc(Cl)c2
CACTVS 3.385	C[CH](C(=O)Nc1cnccc1C)c2cncc(Cl)c2
ACDLabs 12.01	O=C(Nc1cnccc1C)C(C)c1cc(Cl)cnc1

Name:

(2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-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).