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BioLiP

PDB CCD ID: 41T
Number of entries in BioLiP: 1
Chemical formula: C17 H28 N2 O5 S
InChI: InChI=1S/C17H28N2O5S/c1-12(2)10-19(16(13(3)4)17(20)18-21)25(22,23)15-8-6-7-14(9-15)11-24-5/h6-9,12-13,16,21H,10-11H2,1-5H3,(H,18,20)/t16-/m1/s1
InChIKey: FSBJQCWNYNVFOV-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(ccc1)COC
OpenEye OEToolkits 1.9.2CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC
CACTVS 3.385COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC
CACTVS 3.385COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
Name:N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
ZINC: ZINC000263620437
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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