BioLiP

PDB

BioLiP

PDB CCD ID:

EXL

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

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

InChIKey:

ZADWXFSZEAPBJS-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(C[C@H](N)C(O)=O)c2ccccc12
CACTVS 3.385	Cn1cc(C[CH](N)C(O)=O)c2ccccc12
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)C[C@@H](C(=O)O)N

Name:

1-Methyl-L-tryptophan;
(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid

ChEMBL:

CHEMBL504816

ZINC:

ZINC000000039101

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).