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BioLiP

PDB CCD ID: 692
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N S
InChI: InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
InChIKey: MRKJJEJYTBOUTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04s2c(c1c(cccc1)CNC)ccc2
OpenEye OEToolkits 1.5.0CNCc1ccccc1c2cccs2
CACTVS 3.341CNCc1ccccc1c2sccc2
Name:N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
ChEMBL: CHEMBL549343
DrugBank: DB07196
ZINC: ZINC000003880928
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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