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BioLiP

PDB CCD ID: VRA
Number of entries in BioLiP: 1
Chemical formula: C19 H20 F3 I N2 O5 S
InChI: InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F
CACTVS 3.341COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F
CACTVS 3.341COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
ACDLabs 10.04O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
Name:N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
ChEMBL: CHEMBL1236682
DrugBank: DB06309
ZINC: ZINC000039187987
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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