BioLiP

PDB

BioLiP

PDB CCD ID:

VJQ

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O4

InChI:

InChI=1S/C17H16N2O4/c1-19-14(15(23-22)11-7-3-2-4-8-11)16(20)18-13-10-6-5-9-12(13)17(19)21/h2-10,15,18,20,22H,1H3/t15-/m0/s1

InChIKey:

UBACWKZQZWEXFD-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=C1[C@@H](OO)c3ccccc3)O
OpenEye OEToolkits 2.0.7	CN1C(=O)c2ccccc2NC(=C1[C@H](c3ccccc3)OO)O
OpenEye OEToolkits 2.0.7	CN1C(=O)c2ccccc2NC(=C1C(c3ccccc3)OO)O
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=C1[CH](OO)c3ccccc3)O

Name:

3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one

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).