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BioLiP

PDB CCD ID: T5C
Number of entries in BioLiP: 7
Chemical formula: C32 H39 N2 O12 S4
InChI: InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p+1
InChIKey: WKWHOLCUESSZIQ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CC=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=O)O)C=CC=C3C(c4cc(ccc4N3CCS(=O)(=O)O)S(=O)(=O)O)(C)C
OpenEye OEToolkits 1.5.0C\C(=C/C=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=O)O)\C=C\C=C\3/C(c4cc(ccc4N3CCS(=O)(=O)O)S(=O)(=O)O)(C)C
CACTVS 3.341CC(/C=C/C=C1/N(CC[S](O)(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=C\C=C\C3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S](O)(=O)=O
CACTVS 3.341CC(C=CC=C1N(CC[S](O)(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=CC=CC3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CC[N+]=2c1ccc(cc1C(C=2\C=C\C=C(\C=C\C=C4\N(c3ccc(cc3C4(C)C)S(=O)(=O)O)CCS(=O)(=O)O)C)(C)C)S(=O)(=O)O
Name:2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM;
TETRASULFOCYANINE
ZINC: ZINC000085537050
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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