BioLiP

PDB

BioLiP

PDB CCD ID:

A1AC7

Number of entries in BioLiP:

Chemical formula:

C30 H30 N8 O

InChI:

InChI=1S/C30H30N8O/c1-19-13-28(37-30(31)33-19)35-23-14-20(18-38(2)3)15-24(17-23)36-29(39)21-7-6-8-22(16-21)34-27-11-12-32-26-10-5-4-9-25(26)27/h4-17H,18H2,1-3H3,(H,32,34)(H,36,39)(H3,31,33,35,37)/p+1

InChIKey:

FJKSIMNYGCBSRZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc34)c2)cc(Nc5cc(C)nc(N)n5)c1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)C[N+](C)C
ACDLabs 12.01	Cc1cc(Nc2cc(C[NH+](C)C)cc(NC(=O)c3cccc(Nc4ccnc5ccccc54)c3)c2)nc(N)n1

Name:

N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide

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).