BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ4

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O3

InChI:

InChI=1S/C12H18N2O3/c13-9-10-4-3-5-11(8-10)17-7-2-1-6-14-12(15)16/h3-5,8,14H,1-2,6-7,9,13H2,(H,15,16)

InChIKey:

PPXAKERDFHSDMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc(OCCCCNC(O)=O)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCCCCNC(=O)O)CN

Name:

4-[3-(aminomethyl)phenoxy]butylcarbamic acid

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).