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BioLiP

PDB CCD ID: I30
Number of entries in BioLiP: 4
Chemical formula: C16 H13 Br N4 O2
InChI: InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+
InChIKey: QYPYMNJXDLGLRD-AWQFTUOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.7.2CC(=NNC(=O)c1cc(ccc1O)Br)c2[nH]c3ccccc3n2
CACTVS 3.370CC(=NNC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2
ACDLabs 12.01Brc1cc(c(O)cc1)C(=O)N\N=C(\c3nc2ccccc2n3)C
CACTVS 3.370C\C(=N/NC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2
Name:N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
ChEMBL: CHEMBL2206164
ZINC: ZINC000095101421
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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