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BioLiP

PDB CCD ID: RH1
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3
CACTVS 3.341CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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