Chemical Components in the PDB

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1MK : Summary

Code

1MK

One-letter code

X

Molecule name

chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium

Formula

C22 H23 Cl F N2 Os S

Formal charge

0

Molecular weight

592.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
SMILES CACTVS 3.370 CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2
SMILES OpenEye OEToolkits 1.7.6 CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C
Canonical SMILES CACTVS 3.370 CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C

IUPAC InChI

InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-8H,(H,15,16);4-8H,1-3H3;1H;/q;;;+1/p-1

IUPAC InChI key

BSRBCHDQAAJOCM-UHFFFAOYSA-M
1MK

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-01

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned