BioLiP

PDB

BioLiP

PDB CCD ID:

A1BE9

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O

InChI:

InChI=1S/C13H15NO/c1-9(15)14-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-5,10,13H,6-8H2,1H3

InChIKey:

ZHZWNSMXXNQTPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CC2CCC1c3c2cccc3
CACTVS 3.385	CC(=O)N1C[C@H]2CC[C@@H]1c3ccccc23
OpenEye OEToolkits 3.1.0.0	CC(=O)N1C[C@H]2CC[C@@H]1c3c2cccc3
CACTVS 3.385	CC(=O)N1C[CH]2CC[CH]1c3ccccc23
ACDLabs 14.52	CC(=O)N1CC2CCC1c1ccccc12

Name:

1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one

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).