BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0G

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N3

InChI:

InChI=1S/C14H16ClN3/c1-9-3-13(18-14(16)4-9)11-5-10(8-17-2)6-12(15)7-11/h3-7,17H,8H2,1-2H3,(H2,16,18)

InChIKey:

JITPECVQOVGCHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CNC)cc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2)Cl)CNC
CACTVS 3.385	CNCc1cc(Cl)cc(c1)c2cc(C)cc(N)n2

Name:

(6P)-6-{3-chloro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine

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).