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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 4ED
Number of entries in BioLiP: 2
Chemical formula: C16 H14 N2 S
InChI: InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
InChIKey: RPEVBUFPLMBCTD-AATRIKPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2sc(C=Cc3cccnc3)nc2cc1C
CACTVS 3.385Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
ACDLabs 12.01c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3
Name:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole

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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