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BioLiP

PDB CCD ID: 70O
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N4 O2
InChI: InChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKey: OSCVANVSCOABQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
Name:3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
ChEMBL: CHEMBL3909490
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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