BioLiP

PDB

BioLiP

PDB CCD ID:

ST8

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O3

InChI:

InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)

InChIKey:

YBKLJTXDSBEVRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)c1ccc(cc1)Nc3nc(c(N=O)c(OCC2CCCCC2)n3)N
CACTVS 3.341	NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N

Name:

4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

ChEMBL:

CHEMBL101801

DrugBank:

DB08572

ZINC:

ZINC000003814451

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).