Chemical Components in the PDB

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0UF : Summary

Code

0UF

One-letter code

X

Molecule name

3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
OpenEye OEToolkits 1.7.6 3-[2-[4-[1,3-dibutyl-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Formula

C26 H33 N3 O6 S2

Formal charge

0

Molecular weight

547.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCCN1c3ccccc3O/C1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCCC
SMILES CACTVS 3.370 CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC
Canonical SMILES CACTVS 3.370 CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

IUPAC InChI

InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

IUPAC InChI key

SKDUSRXOWAXOCO-UHFFFAOYSA-N
0UF

wwPDB Information

Atom count

70 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-15

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned