BioLiP

PDB

BioLiP

PDB CCD ID:

9DJ

Number of entries in BioLiP:

Chemical formula:

C24 H25 N3 O2

InChI:

InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1

InChIKey:

XSMABFRQESMONQ-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(c1ccccc1)c2ccc3[CH](CCCc3c2)CNc4cnccc4C(O)=O
OpenEye OEToolkits 2.0.6	CN(c1ccccc1)c2ccc3c(c2)CCCC3CNc4cnccc4C(=O)O
CACTVS 3.385	CN(c1ccccc1)c2ccc3[C@@H](CCCc3c2)CNc4cnccc4C(O)=O
ACDLabs 12.01	c1cc(C(O)=O)c(cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C
OpenEye OEToolkits 2.0.6	CN(c1ccccc1)c2ccc3c(c2)CCC[C@H]3CNc4cnccc4C(=O)O

Name:

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

ChEMBL:

CHEMBL4216044

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).