Chemical Components in the PDB

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DIW : Summary

Code

DIW

One-letter code

X

Molecule name

1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
OpenEye OEToolkits 1.7.6 3-[4-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

Formula

C26 H29 N2 O3 S

Formal charge

1

Molecular weight

449.585 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C
SMILES CACTVS 3.370 CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
SMILES OpenEye OEToolkits 1.7.6 CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
Canonical SMILES CACTVS 3.370 CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C

IUPAC InChI

InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1

IUPAC InChI key

NTABMUJQZABQGD-UHFFFAOYSA-O
DIW

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-28

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned