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BioLiP

PDB CCD ID: ULD
Number of entries in BioLiP: 1
Chemical formula: C15 H12 F5 N O4 S
InChI: InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1
InChIKey: CWCXJGVIPMKNIF-DAROEXNTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1OC3CC(C3)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1OC3CC(C3)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)(F)F
CACTVS 3.385O[CH]1c2c(CC1(F)F)c(O[CH]3C[CH](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
CACTVS 3.385O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
Name:cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile
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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