BioLiP

PDB

BioLiP

PDB CCD ID:

KI0

Number of entries in BioLiP:

Chemical formula:

C25 H24 N2 O5

InChI:

InChI=1S/C25H24N2O5/c1-14-17(23(30)22-19(28)10-7-11-20(22)29)12-13-18-21(14)24(31)27(25(32)26(18)3)15(2)16-8-5-4-6-9-16/h4-6,8-9,12-13,15,28H,7,10-11H2,1-3H3/t15-/m0/s1

InChIKey:

RHQXKIXRULZELB-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)C(C)c3ccccc3)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385	C[C@H](N1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4ccccc4
CACTVS 3.385	C[CH](N1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)[C@@H](C)c3ccccc3)C(=O)C4=C(CCCC4=O)O

Name:

1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1S)-1-phenylethyl]quinazoline-2,4-dione

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).