BioLiP

PDB

BioLiP

PDB CCD ID:

HLE

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C=O)C(C(=O)NO)O
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C=O)[C@@H](C(=O)NO)O
ACDLabs 10.04	O=C(NO)C(O)C(C=O)CC(C)C
CACTVS 3.341	CC(C)C[CH](C=O)[CH](O)C(=O)NO
CACTVS 3.341	CC(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, Lydia 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).