Chemical Components in the PDB

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OSV : Summary

Code

OSV

One-letter code

X

Molecule name

RUTHENIUM OCTASPORINE 4

Systematic names

Not Assigned

Formula

C27 H31 F N4 O3 Ru S4

Formal charge

0

Molecular weight

707.888 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[CH]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9
SMILES OpenEye OEToolkits 1.6.1 CC(C)Oc1ccc2c(c1)C3=C4C(C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)NC#S)F)C(=O)NC4=O
Canonical SMILES CACTVS 3.352 CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[C@@H]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)Oc1ccc2c(c1)C3=C4C(C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)NC#S)F)C(=O)NC4=O

IUPAC InChI

InChI=1S/C20H16FN3O3.C6H12S3.CH2NS.Ru/c1-8(2)27-10-3-4-13-11(6-10)14-16-15(19(25)24-20(16)26)12-5-9(21)7-22-17(12)18(14)23-13;1-2-8-5-6-9-4-3-7-1;2-1-3;/h3-8,15H,1-2H3,(H3,22,23,24,25,26);1-6H2;2-3H;/q;;-1;/p+1/t15-;;;/m0.../s1

IUPAC InChI key

ACWICPOFNPWEAE-CFZZCFLMSA-O
OSV

wwPDB Information

Atom count

71 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned