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BioLiP

PDB CCD ID: 7MR
Number of entries in BioLiP: 2
Chemical formula: C16 H15 F3 N2 O5 S
InChI: InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
InChIKey: MKRPIBSCGZAUCH-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C[C@@](C(=O)NO)(C(F)(F)F)N
ACDLabs 10.04FC(F)(F)C(C(=O)NO)(N)CS(=O)(=O)c2ccc(Oc1ccccc1)cc2
CACTVS 3.341N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
Name:(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
DrugBank: DB07246
ZINC: ZINC000016052326
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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