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BioLiP

PDB CCD ID: VH4
Number of entries in BioLiP: 2
Chemical formula: C22 H29 F N4 O2
InChI: InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-
InChIKey: APPNXGOPROLJQR-SAABIXHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
CACTVS 3.385CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
OpenEye OEToolkits 2.0.7CC(C)(C1CCC(CC1)NC(=O)N2CCc3c(cnn3c4cccc(c4)F)C2)O
ACDLabs 12.01C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F
Name:1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
ChEMBL: CHEMBL4852189
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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