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BioLiP

PDB CCD ID: P1E
Number of entries in BioLiP: 5
Chemical formula: C19 H25 F3 N6 O2 S
InChI: InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1
ACDLabs 10.04O=S(=O)(NC)c1ccc(cc1)Nc2nc(c(cn2)C(F)(F)F)NC3CCCC3N(C)C
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[CH]3CCC[CH]3N(C)C)n2)C(F)(F)F)cc1
Name:4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
ChEMBL: CHEMBL509485
DrugBank: DB08341
ZINC: ZINC000040847257
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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