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BioLiP

PDB CCD ID: 41S
Number of entries in BioLiP: 1
Chemical formula: C16 H25 F N2 O5 S
InChI: InChI=1S/C16H25FN2O5S/c1-10(2)9-19(15(11(3)4)16(20)18-21)25(22,23)12-6-7-13(17)14(8-12)24-5/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
InChIKey: GINWIYLMIMGVMO-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO
ACDLabs 12.01Fc1c(OC)cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C
CACTVS 3.385COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F
OpenEye OEToolkits 1.9.2CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F
Name:N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
ZINC: ZINC000263620463
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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