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BioLiP

PDB CCD ID: TOT
Number of entries in BioLiP: 0
Chemical formula: C49 H58 N6 S2
InChI: InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
InChIKey: RUIOCPBCVXVVMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cccc4)c(cc5)\C=C7/Sc6ccccc6N7C)C
CACTVS 3.370CN1\C(Sc2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c7ccccc47)c8ccccc38
CACTVS 3.370CN1C(Sc2ccccc12)=Cc3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc38
OpenEye OEToolkits 1.7.2CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5cccc6)C=C7N(c8ccccc8S7)C
OpenEye OEToolkits 1.7.2CN1/C(=C/c2c3c([n+](cc2)CCC[N+](CCC[N+](CCC[n+]4c5c(c(cc4)/C=C/6\Sc7c(cccc7)N6C)cccc5)(C)C)(C)C)cccc3)/Sc8c1cccc8
Name:1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
ZINC: ZINC000087520179
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)(download the PDF file).
  • 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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