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BioLiP

PDB CCD ID: WLS
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N2 S
InChI: InChI=1S/C11H12N2S/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2
InChIKey: FQIVJKQSUFZNMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)CNCc2ccncc2
CACTVS 3.385C(NCc1ccncc1)c2sccc2
ACDLabs 12.01c1(cccs1)CNCc2ccncc2
Name:1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine
ChEMBL: CHEMBL1906955
ZINC: ZINC000057360161
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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