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BioLiP

PDB CCD ID: KY6
Number of entries in BioLiP: 0
Chemical formula: C21 H17 N3 O S
InChI: InChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+
InChIKey: WXTHEUULEXARCU-WOJGMQOQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(cc3)C#N
ACDLabs 12.01OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc(C#N)cc3)sc2c1
CACTVS 3.385CN(CCO)c1ccc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN(CCO)c1ccc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
Name:4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile
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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