Chemical Components in the PDB

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ELJ : Summary

Code

ELJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)
OpenEye OEToolkits 1.7.6 9-chloranyl-N-phenyl-8$l^{3}-thia-1$l^{4}-aza-9$l^{3}-osmabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-amine; 1-methyl-4-propan-2-yl-benzene

Formula

C22 H24 Cl N2 Os S

Formal charge

0

Molecular weight

574.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl
Canonical SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl

IUPAC InChI

InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-8(2)10-6-4-9(3)5-7-10;;/h1-9H,(H,14,15);4-8H,1-3H3;1H;/q;;;+1/p-1

IUPAC InChI key

CSBMINAMHOZLQK-UHFFFAOYSA-M
ELJ

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-09

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned