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BioLiP

PDB CCD ID: 2ZZ
Number of entries in BioLiP: 0
Chemical formula: C12 H11 Br N2 O
InChI: InChI=1S/C12H11BrN2O/c1-8-14-11(12(16)15(8)2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7-
InChIKey: GMGJCAXSTZCSRA-XFFZJAGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=NC(=Cc2cccc(c2)Br)C(=O)N1C
CACTVS 3.385CN1C(=NC(=Cc2cccc(Br)c2)C1=O)C
OpenEye OEToolkits 1.7.6CC1=N/C(=C\c2cccc(c2)Br)/C(=O)N1C
ACDLabs 12.01O=C1C(\N=C(N1C)C)=C\c2cccc(Br)c2
CACTVS 3.385CN1C(=NC(=C/c2cccc(Br)c2)\C1=O)C
Name:(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
ZINC: ZINC000098208366
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).
  • 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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