BioLiP

PDB

BioLiP

PDB CCD ID:

31Y

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 O

InChI:

InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)

InChIKey:

DCLOYUQZPOKYDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cnc1)CNc2ccc3c(n2)c(ncn3)Nc4ccc(cc4)N5CCOCC5
CACTVS 3.385	C1CN(CCO1)c2ccc(Nc3ncnc4ccc(NCc5cccnc5)nc34)cc2
ACDLabs 12.01	n1cccc(c1)CNc5nc2c(ncnc2Nc4ccc(N3CCOCC3)cc4)cc5

Name:

N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

ChEMBL:

CHEMBL3298264

ZINC:

ZINC000098208380

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).