BioLiP

PDB

BioLiP

PDB CCD ID:

NPD

Number of entries in BioLiP:

Chemical formula:

C14 H14 O

InChI:

InChI=1S/C14H14O/c1-11(10-15)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10-11H,9H2,1H3/t11-/m0/s1

InChIKey:

RZTRQNRBKAAPDM-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](Cc1cccc2ccccc12)C=O
OpenEye OEToolkits 1.5.0	C[C@@H](Cc1cccc2c1cccc2)C=O
ACDLabs 10.04	O=CC(C)Cc2cccc1ccccc12
OpenEye OEToolkits 1.5.0	CC(Cc1cccc2c1cccc2)C=O
CACTVS 3.341	C[C@@H](Cc1cccc2ccccc12)C=O

Name:

2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE

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).