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BioLiP

PDB CCD ID: 136
Number of entries in BioLiP: 1
Chemical formula: C15 H13 Cl I N3 O2
InChI: InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
InChIKey: QKGFTDAISIBIBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)N
CACTVS 3.341Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)/N
ACDLabs 10.04Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C
Name:N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
ChEMBL: CHEMBL62897
DrugBank: DB06857
ZINC: ZINC000003591047
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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