BioLiP

PDB

BioLiP

PDB CCD ID:

QQB

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2

InChI:

InChI=1S/C14H16N2O2/c15-12(9-16-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9,15H2,(H,17,18)/t12-/m0/s1

InChIKey:

MYAGWVBNZBWFOS-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cccc2CC(CNC(=O)O)N
CACTVS 3.385	N[C@H](CNC(O)=O)Cc1cccc2ccccc12
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cccc2C[C@@H](CNC(=O)O)N
CACTVS 3.385	N[CH](CNC(O)=O)Cc1cccc2ccccc12

Name:

~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide

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).