BioLiP

PDB

BioLiP

PDB CCD ID:

CQ9

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O3

InChI:

InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m0/s1

InChIKey:

APLKWZASYUZSBL-WMLDXEAASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=O)[C@@]13O[C@H]3c4ccccc4
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c4ccccc4
OpenEye OEToolkits 2.0.7	CN1C(=O)c2ccccc2NC(=O)C13C(O3)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1C(=O)c2ccccc2NC(=O)[C@]13[C@@H](O3)c4ccccc4

Name:

(3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione

ZINC:

ZINC000004995794

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).