BioLiP

PDB

BioLiP

PDB CCD ID:

FQ9

Number of entries in BioLiP:

Chemical formula:

C10 H10 O3

InChI:

InChI=1S/C10H10O3/c1-7-12-6-9-4-8(5-11)2-3-10(9)13-7/h2-5,7H,6H2,1H3/t7-/m0/s1

InChIKey:

OUSHWSCHEPRJRW-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1OCc2cc(ccc2O1)C=O
OpenEye OEToolkits 2.0.7	CC1OCc2cc(ccc2O1)C=O
CACTVS 3.385	C[CH]1OCc2cc(C=O)ccc2O1
CACTVS 3.385	C[C@H]1OCc2cc(C=O)ccc2O1

Name:

(2S)-2-methyl-4H-1,3-benzodioxine-6-carbaldehyde;
(2S)-2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde

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).