Chemical Components in the PDB

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T5C : Summary

Code

T5C

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{(1E,3E,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
OpenEye OEToolkits 1.5.0 (2E)-2-[(2E,4E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

Formula

C32 H39 N2 O12 S4

Formal charge

1

Molecular weight

771.918 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=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
SMILES CACTVS 3.341 CC(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
SMILES OpenEye OEToolkits 1.5.0 CC(=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
Canonical SMILES CACTVS 3.341 CC(/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
Canonical SMILES OpenEye OEToolkits 1.5.0 C\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

IUPAC 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

IUPAC InChI key

WKWHOLCUESSZIQ-UHFFFAOYSA-O
T5C

wwPDB Information

Atom count

89 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned