BioLiP

PDB

BioLiP

PDB CCD ID:

87F

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O2

InChI:

InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1

InChIKey:

QJHHYCHORSWZHW-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3
CACTVS 3.385	O=C1CCCN[C@@H]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3

Name:

3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

ChEMBL:

CHEMBL4529460

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).