BioLiP

PDB

BioLiP

PDB CCD ID:

O7D

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O3

InChI:

InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1

InChIKey:

JOAGQVMOKFVKHN-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O
CACTVS 3.385	CN[C@@H](Cc1c[nH]c2cccc(OC)c12)C(O)=O
ACDLabs 12.01	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
CACTVS 3.385	CN[CH](Cc1c[nH]c2cccc(OC)c12)C(O)=O

Name:

4-methoxy-N-methyl-L-tryptophan

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).