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BioLiP Library

PDB CCD ID: D1U
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F3 N4 O2 S
InChI: InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29)
InChIKey: ISQWIAFSRBRSHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F
OpenEye OEToolkits 1.7.0CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C
ACDLabs 12.01FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)c(NCCSC)c3
Name:4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
ZINC: ZINC000064744336
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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