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BioLiP

PDB CCD ID: L2J
Number of entries in BioLiP: 2
Chemical formula: C25 H23 F3 N2 O5 S
InChI: InChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1
InChIKey: WGKGADVPRVLHHZ-ZHRMCQFGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)C4CCCC(C4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F
CACTVS 3.385O[CH]1[CH](CCC[CH]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)[C@H]4CCC[C@H]([C@@H]4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F
CACTVS 3.385O[C@H]1[C@@H](CCC[C@@H]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
ACDLabs 12.01c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O
Name:N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
ChEMBL: CHEMBL4450419
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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