BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNB

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2

InChI:

InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1

InChIKey:

MNJWYOVJMKMIFA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)N
CACTVS 3.385	COC(=O)[CH](N)Cc1c[nH]c2ccc(C)cc12
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)OC)N
CACTVS 3.385	COC(=O)[C@@H](N)Cc1c[nH]c2ccc(C)cc12
ACDLabs 14.52	O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21

Name:

methyl 5-methyl-L-tryptophanate

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).