BioLiP

PDB

BioLiP

PDB CCD ID:

FRM

Number of entries in BioLiP:

Chemical formula:

C23 H24 F N3 O

InChI:

InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

InChIKey:

LOFDUAJQRUYHBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc2c1N=C(NC2=O)CCCN3CCC(=CC3)c4ccc(cc4)F
OpenEye OEToolkits 1.5.0	Cc1cccc2c1N=C(NC2=O)CCC[N@@]3CCC(=CC3)c4ccc(cc4)F
CACTVS 3.341	Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
ACDLabs 10.04	Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4

Name:

2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE

ChEMBL:

CHEMBL401843

DrugBank:

DB03072

ZINC:

ZINC000005892749

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).