BioLiP

PDB

BioLiP

PDB CCD ID:

PXE

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2

InChI:

InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+

InChIKey:

LFDOSYRMCCGDBT-PKNBQFBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CC(=O)C(=CC1=NO)C(C)C
CACTVS 3.370	CC(C)C1=C\C(=N/O)C(=CC1=O)C
ACDLabs 12.01	O=C1C=C(\C(=N\O)C=C1C(C)C)C
CACTVS 3.370	CC(C)C1=CC(=NO)C(=CC1=O)C

Name:

2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime;
(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone

ZINC:

ZINC000100459574

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).