BioLiP

PDB

BioLiP

PDB CCD ID:

E9M

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey:

CZCIKBSVHDNIDH-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C)C(Cc1cnc2c1cccc2)C(=O)O
CACTVS 3.385	CN[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.385	CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6	CNC(Cc1c[nH]c2c1cccc2)C(=O)O
OpenEye OEToolkits 1.7.6	CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O

Name:

N-methyl-L-tryptophan

ChEMBL:

CHEMBL552941

ZINC:

ZINC000000056981

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).