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BioLiP

PDB CCD ID: NGH
Number of entries in BioLiP: 12
Chemical formula: C13 H20 N2 O5 S
InChI: InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO
ACDLabs 10.04O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC
Name:N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
ChEMBL: CHEMBL311932
DrugBank: DB08271
ZINC: ZINC000003818629
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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