BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABH

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl F N2 O

InChI:

InChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1

InChIKey:

DUZLGCVFNSELGL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F
ACDLabs 12.01	Fc1cccc(Cl)c1C1Nc2ccccc2C(=O)N1
CACTVS 3.385	Fc1cccc(Cl)c1[CH]2NC(=O)c3ccccc3N2

Name:

(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one

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).