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BioLiP

PDB CCD ID: ZFG
Number of entries in BioLiP: 4
Chemical formula: C16 H19 N S
InChI: InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+
InChIKey: AMMZMSCAYJQWSM-LFYBBSHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C=C(/C)c1sc(cc1)c2ccc(cc2)N(C)C
OpenEye OEToolkits 2.0.7CC=C(C)c1ccc(s1)c2ccc(cc2)N(C)C
OpenEye OEToolkits 2.0.7C/C=C(\C)/c1ccc(s1)c2ccc(cc2)N(C)C
ACDLabs 12.01C/C(=C\C)c1ccc(s1)c1ccc(cc1)N(C)C
CACTVS 3.385CC=C(C)c1sc(cc1)c2ccc(cc2)N(C)C
Name:4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
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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