BioLiP

PDB

BioLiP

PDB CCD ID:

859

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5 O2

InChI:

InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

InChIKey:

QHPKKGUGRGRSGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
CACTVS 3.341	NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2

Name:

2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

ChEMBL:

CHEMBL242237

DrugBank:

DB07268

ZINC:

ZINC000014960224

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).