BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0N

Number of entries in BioLiP:

Chemical formula:

C15 H18 Cl N3

InChI:

InChI=1S/C15H18ClN3/c1-10-4-14(18-15(17)5-10)12-6-11(9-19(2)3)7-13(16)8-12/h4-8H,9H2,1-3H3,(H2,17,18)

InChIKey:

FVHSWGPRANGFSY-UHFFFAOYSA-N

SMILES:

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

Name:

(6P)-6-{3-chloro-5-[(dimethylamino)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).