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BioLiP

PDB CCD ID: H08
Number of entries in BioLiP: 1
Chemical formula: C21 H17 Cl N4 O2
InChI: InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-6-8-15(22)9-7-14)21(28)18-5-3-2-4-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)
InChIKey: VTJCHYFOBHSRGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1
OpenEye OEToolkits 2.0.6Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl
Name:2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
ChEMBL: CHEMBL4544795
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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