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BioLiP

PDB CCD ID: RG7
Number of entries in BioLiP: 2
Chemical formula: C23 H26 Cl2 F4 N4 O5 S2
InChI: InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F
CACTVS 3.385C[CH](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F
CACTVS 3.385C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F
Name:5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
ChEMBL: CHEMBL4643996
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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