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BioLiP

PDB CCD ID: 3M2
Number of entries in BioLiP: 4
Chemical formula: C11 H9 Br2 N3 O2
InChI: InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
InChIKey: XBSUMZSVMPLGBU-YWEYNIOJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
OpenEye OEToolkits 1.7.0CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N
CACTVS 3.370CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
OpenEye OEToolkits 1.7.0CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N
CACTVS 3.370CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N
Name:(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
ChEMBL: CHEMBL3695463
ZINC: ZINC000005022575
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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