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BioLiP

PDB CCD ID: 4P6
Number of entries in BioLiP: 17
Chemical formula: C15 H14 N2 S
InChI: InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+
InChIKey: MYYXDAYQWWIEQW-ZRDIBKRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cnc1)C\2=NCCC/C2=C\c3cccs3
CACTVS 3.385C1CN=C(C(C1)=Cc2sccc2)c3cccnc3
CACTVS 3.385C1CN=C(\C(C1)=C\c2sccc2)c3cccnc3
ACDLabs 12.01c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2=NCCCC2=Cc3cccs3
Name:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine;
2-thiophenylmethylene anabaseine
ZINC: ZINC000034646060
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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