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BioLiP

PDB CCD ID: VXJ
Number of entries in BioLiP: 9
Chemical formula: C19 H16 Cl F N4 O
InChI: InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)
InChIKey: KJJIMZOASWDMDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4ccc(c(c4)Cl)F
CACTVS 3.385Fc1ccc(NC(=O)N2CCc3n[nH]c(c3C2)c4ccccc4)cc1Cl
ACDLabs 12.01c1c(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F
Name:N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
ChEMBL: CHEMBL4746301
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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