BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW6

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl N3 O7

InChI:

InChI=1S/C22H16ClN3O7/c1-24-15-9-13(20(29)19-17(27)3-2-4-18(19)28)16(26(32)33)10-14(15)21(30)25(22(24)31)12-7-5-11(23)6-8-12/h5-10,27H,2-4H2,1H3

InChIKey:

ZORAUUJNIZHGRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	CN1c2cc(c(cc2C(=O)N(C1=O)c3ccc(cc3)Cl)[N+](=O)[O-])C(=O)C4=C(CCCC4=O)O

Name:

3-(4-chlorophenyl)-1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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).