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BioLiP

PDB CCD ID: HV9
Number of entries in BioLiP: 2
Chemical formula: C18 H20 F3 N5 O3 S
InChI: InChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)
InChIKey: YEGSVKBKIFWARL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
ACDLabs 12.01Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
Name:4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
ZINC: ZINC000001048407
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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