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BioLiP

PDB CCD ID: E9M
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01N(C)C(Cc1cnc2c1cccc2)C(=O)O
CACTVS 3.385CN[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.385CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6CNC(Cc1c[nH]c2c1cccc2)C(=O)O
OpenEye OEToolkits 1.7.6CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
Name:N-methyl-L-tryptophan
ChEMBL: CHEMBL552941
ZINC: ZINC000000056981
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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