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BioLiP

PDB CCD ID: 477
Number of entries in BioLiP: 3
Chemical formula: C19 H19 F2 N3 O S
InChI: InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
InChIKey: CQZZZUNOWZUNNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
ACDLabs 12.01FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
Name:3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
ChEMBL: CHEMBL2017556
ZINC: ZINC000084616782
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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