Chemical Components in the PDB

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JCT : Summary

Code

JCT

One-letter code

X

Molecule name

biotinylated ruthenium cyclopentadienide

Systematic names

Not Assigned

Formula

C29 H28 N5 O5 Ru S

Formal charge

0

Molecular weight

659.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCCC1C2C(CS1)NC(=O)N2
Canonical SMILES CACTVS 3.385 O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

IUPAC InChI

InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19;1-2-4-5-3-1;;/h1-2,5-6,13,18,20,22H,3-4,7-12,14H2,(H,31,32)(H2,26,27,33);1-5H;1H2;/q;;;+2/p-2/t18-,20-,22-;;;/m0.../s1

IUPAC InChI key

CQAGRAKHOFYKGA-XRCFJZOASA-L
JCT

wwPDB Information

Atom count

69 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-12

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned