BioLiP

PDB

BioLiP

PDB CCD ID:

TR7

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1

InChIKey:

KCUNTYMNJVXYKZ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COC(=O)C(Cc1c[nH]c2c1cccc2)N
OpenEye OEToolkits 1.9.2	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
ACDLabs 12.01	O=C(OC)C(N)Cc2c1ccccc1nc2
CACTVS 3.385	COC(=O)[CH](N)Cc1c[nH]c2ccccc12
CACTVS 3.385	COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12

Name:

methyl L-tryptophanate

ChEMBL:

CHEMBL55830

ZINC:

ZINC000034781220

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).