Chemical Components in the PDB

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IDB : Summary

Code

IDB

One-letter code

X

Molecule name

3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)
OpenEye OEToolkits 1.5.0 3-[[6-[(3-carboxy-2,4,6-triiodo-phenyl)amino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid

Formula

C20 H14 I6 N2 O6

Formal charge

0

Molecular weight

1139.762 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1c(I)c(c(I)cc1I)C(=O)O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I
SMILES CACTVS 3.341 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
SMILES OpenEye OEToolkits 1.5.0 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I
Canonical SMILES CACTVS 3.341 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I

IUPAC InChI

InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

IUPAC InChI key

FFINMCNLQNTKLU-UHFFFAOYSA-N
IDB

wwPDB Information

Atom count

48 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned