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BioLiP

PDB CCD ID: X7L
Number of entries in BioLiP: 1
Chemical formula: C27 H35 F N4 O3 S2
InChI: InChI=1S/C27H35FN4O3S2/c1-32(2)24-10-6-5-9-22(24)29-19-11-14-26(21(28)15-19)37(33,34)31-27-30-23-13-12-20(16-25(23)36-27)35-17-18-7-3-4-8-18/h11-16,18,22,24,29H,3-10,17H2,1-2H3,(H,30,31)/t22-,24-/m0/s1
InChIKey: DYROPBGPVFEZHO-UPVQGACJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5
CACTVS 3.385CN(C)[CH]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3
ACDLabs 12.01CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1CCCC1
CACTVS 3.385CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3
OpenEye OEToolkits 2.0.7CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5
Name:N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
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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