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BioLiP

PDB CCD ID: 7GS
Number of entries in BioLiP: 1
Chemical formula: C31 H31 F N8 O2
InChI: InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O
ACDLabs 12.01c7c(c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c5ncc(nc5)N6CCCCC6)cc(c7O)F)CC
Name:{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
ChEMBL: CHEMBL3644620
ZINC: ZINC000146057035
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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