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BioLiP

PDB CCD ID: 33T
Number of entries in BioLiP: 6
Chemical formula: C19 H18 Cl F4 N3 O3 S
InChI: InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
InChIKey: OMWNFYWEMXUREB-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
CACTVS 3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
ACDLabs 10.04O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
CACTVS 3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
Name:3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
ChEMBL: CHEMBL550175
ZINC: ZINC000043013338
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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