BioLiP

PDB

BioLiP

PDB CCD ID:

80E

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O4

InChI:

InChI=1S/C19H18N2O4/c1-25-19(24)12-6-7-17(15(10-12)18(22)23)20-9-8-13-11-21-16-5-3-2-4-14(13)16/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23)

InChIKey:

SGTZBEQVIHRDED-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(c(c1)C(=O)O)NCCc2c[nH]c3c2cccc3
ACDLabs 12.01	O=C(OC)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O

Name:

2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic 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).