Chemical Components in the PDB

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0RR : Summary

Code

0RR

One-letter code

X

Molecule name

3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
OpenEye OEToolkits 1.7.6 3-[(5Z)-5-[1-[[2,6-bis(chloranyl)phenyl]methyl]-5-chloranyl-2-oxidanylidene-indol-3-ylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Formula

C21 H13 Cl3 N2 O4 S2

Formal charge

0

Molecular weight

527.828 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl
SMILES CACTVS 3.370 OC(=O)CCN1C(=S)SC(C1=O)=C2C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)CN2c3ccc(cc3C(=C4C(=O)N(C(=S)S4)CCC(=O)O)C2=O)Cl)Cl
Canonical SMILES CACTVS 3.370 OC(=O)CCN1C(=S)SC(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)CN2c3ccc(cc3/C(=C/4\C(=O)N(C(=S)S4)CCC(=O)O)/C2=O)Cl)Cl

IUPAC InChI

InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-

IUPAC InChI key

YESAJFJEXWEXAO-ZCXUNETKSA-N
0RR

wwPDB Information

Atom count

45 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-07

Last modified at

2012-06-08

Status

Released

Obsoleted

Not Assigned