BioLiP

PDB

BioLiP

PDB CCD ID:

NA8

Number of entries in BioLiP:

Chemical formula:

C13 H14 N O2

InChI:

InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/p+1/t12-/m0/s1

InChIKey:

JPZXHKDZASGCLU-LBPRGKRZSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C([NH3+])Cc2ccc1c(cccc1)c2
CACTVS 3.352	[NH3+][C@@H](Cc1ccc2ccccc2c1)C(O)=O
OpenEye OEToolkits 1.6.1	c1ccc2cc(ccc2c1)CC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.6.1	c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)[NH3+]
CACTVS 3.352	[NH3+][CH](Cc1ccc2ccccc2c1)C(O)=O

Name:

(1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM

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).