BioLiP

PDB

BioLiP

PDB CCD ID:

9FJ

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O3

InChI:

InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1

InChIKey:

NXQKMWGCRMQRSS-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)CCCC2CNc3cnccc3C(=O)O
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)CCC[C@H]2CNc3cnccc3C(=O)O
CACTVS 3.385	COc1ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O
ACDLabs 12.01	O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC
CACTVS 3.385	COc1ccc2[CH](CCCc2c1)CNc3cnccc3C(O)=O

Name:

3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid

ChEMBL:

CHEMBL4211946

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).