BioLiP

PDB

BioLiP

PDB CCD ID:

835

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O3

InChI:

InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)/t10-/m0/s1

InChIKey:

RSNPAKAFCAAMBH-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=Nc2cccc(c2C(=O)N1C3CCC(=O)NC3=O)N
CACTVS 3.385	CC1=Nc2cccc(N)c2C(=O)N1[CH]3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.7	CC1=Nc2cccc(c2C(=O)N1[C@H]3CCC(=O)NC3=O)N
CACTVS 3.385	CC1=Nc2cccc(N)c2C(=O)N1[C@H]3CCC(=O)NC3=O

Name:

(3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione;
(3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione

ZINC:

ZINC000113477077

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).