BioLiP

PDB

BioLiP

PDB CCD ID:

9SF

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3

InChI:

InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1

InChIKey:

FWVHWDSCPKXMDB-CABCVRRESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@H](CCCN3)O
CACTVS 3.385	O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O
CACTVS 3.385	O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3ccccc3C2=O
ACDLabs 12.01	N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O

Name:

3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

ChEMBL:

CHEMBL322782

ZINC:

ZINC000005641945

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).