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BioLiP

PDB CCD ID: YDY
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F8 N2 O6 S2
InChI: InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1
InChIKey: ABWRUZQNZVGUGR-SYMSJMEQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2([CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(CS(=O)(=O)C)(C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
OpenEye OEToolkits 2.0.7C[C@@](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
CACTVS 3.385C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
ACDLabs 12.01c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
Name:(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
ChEMBL: CHEMBL4760466
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).
  • 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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