BioLiP

PDB

BioLiP

PDB CCD ID:

UM6

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl F N3 O

InChI:

InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1

InChIKey:

GPTUSHRRTGGGTD-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CCC(C4)F)Cl
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CC[C@H](C4)F)Cl
CACTVS 3.385	F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
CACTVS 3.385	F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24

Name:

7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-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).