BioLiP

PDB

BioLiP

PDB CCD ID:

7X8

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N5 O3

InChI:

InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

InChIKey:

ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N
ACDLabs 10.04	O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
CACTVS 3.341	NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1

Name:

3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE

ChEMBL:

CHEMBL500724

DrugBank:

DB07256

ZINC:

ZINC000034285196

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).