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BioLiP

PDB CCD ID: 0GT
Number of entries in BioLiP: 4
Chemical formula: C27 H34 F2 N2 O3 S
InChI: InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1
InChIKey: OOZZVYSXZBAROL-PSUQPPDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F
CACTVS 3.370CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
CACTVS 3.370CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3ccc4[nH]cc(CC(F)F)c4c3)[CH]2O)c1
ACDLabs 12.01O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc4ccc3ncc(c3c4)CC(F)F
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F
Name:(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
ChEMBL: CHEMBL2047898
ZINC: ZINC000084653228
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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