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BioLiP

PDB CCD ID: HLE
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N O4
InChI: InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
InChIKey: YVDHZNIQWHUORH-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C=O)C(C(=O)NO)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C=O)[C@@H](C(=O)NO)O
ACDLabs 10.04O=C(NO)C(O)C(C=O)CC(C)C
CACTVS 3.341CC(C)C[CH](C=O)[CH](O)C(=O)NO
CACTVS 3.341CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO
Name:3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
DrugBank: DB07900
ZINC: ZINC000006706634
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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