SEQ2FUN

BioLiP

PDB CCD ID: OX5
Number of entries in BioLiP: 4
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
InChIKey: IRHAIEVALGHVLW-NTEUORMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)CC(=O)ON=Cc1ccc(cc1)O
CACTVS 3.341CC(C)(C)CC(=O)ON=Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(=O)O/N=C/c1ccc(cc1)O
CACTVS 3.341CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
ACDLabs 10.04O=C(O\N=C\c1ccc(O)cc1)CC(C)(C)C
Name:4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
ChEMBL: CHEMBL256315
DrugBank: DB08335
ZINC: ZINC000034633620

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).