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BioLiP

PDB CCD ID: 8MR
Number of entries in BioLiP: 2
Chemical formula: C11 H12 F2 O5 S
InChI: InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
InChIKey: OBQLOVWIRUXBAW-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)C(S(=O)(=O)c1ccc(OC)cc1)CC(=O)O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)C(CC(=O)O)C(F)F
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)[CH](CC(O)=O)C(F)F
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[C@H](CC(=O)O)C(F)F
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F
Name:(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID
DrugBank: DB07285
ZINC: ZINC000035335334
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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