BioLiP

PDB

BioLiP

PDB CCD ID:

WD3

Number of entries in BioLiP:

Chemical formula:

C25 H19 Cl F N3 O3

InChI:

InChI=1S/C25H19ClFN3O3/c26-18-6-8-21(28-14-16-2-1-3-19(27)10-16)17(12-18)13-23-29-22-11-15(5-9-24(31)32)4-7-20(22)25(33)30-23/h1-12,28H,13-14H2,(H,31,32)(H,29,30,33)/b9-5+

InChIKey:

GAOVVHYYICHQJM-WEVVVXLNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C(=O)N3)C=CC(=O)O)Cl
CACTVS 3.385	OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4
CACTVS 3.385	OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4

Name:

3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid

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).