BioLiP

PDB

BioLiP

PDB CCD ID:

KX7

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O4

InChI:

InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)

InChIKey:

RCEFMOGVOYEGJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O
CACTVS 3.385	Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O
ACDLabs 12.01	C1C=C(NC(N1c2ccccc2O)=O)c3cc(ccc3)[N+]([O-])=O

Name:

Icilin;
3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one

ChEMBL:

CHEMBL258405

ZINC:

ZINC000000620751

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).