Chemical Components in the PDB

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4IR : Summary

Code

4IR

One-letter code

X

Molecule name

{N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III)

Systematic names

ProgramVersionName
ACDLabs 12.01 [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(2+)

Formula

C28 H45 Cl Ir N5 O4 S2

Formal charge

2

Molecular weight

807.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C
SMILES CACTVS 3.385 CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C
SMILES OpenEye OEToolkits 1.7.6 C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C
Canonical SMILES CACTVS 3.385 CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C

IUPAC InChI

InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);6-8H,1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;6-,7+,8-;;/m0.../s1

IUPAC InChI key

OPJZDGOSRZOXTM-DYKJULMGSA-M
4IR

wwPDB Information

Atom count

86 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned