BioLiP

PDB

BioLiP

PDB CCD ID:

RH1

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3

InChI:

InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

InChIKey:

JKDLOGLNPDVUCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3
CACTVS 3.341	CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
ACDLabs 10.04	O=C1C(=C(C(=O)C(=C1N2CC2)C)N3CC3)CO

Name:

2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE

ChEMBL:

CHEMBL1235676

DrugBank:

DB04090

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).