Chemical Components in the PDB

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DWC : Summary

Code

DWC

One-letter code

X

Molecule name

PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX

Systematic names

Not Assigned

Formula

C23 H9 N3 O4 Os

Formal charge

2

Molecular weight

581.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC(=O)c6c(c2c1)c3c45.C7C=CC=C7
SMILES OpenEye OEToolkits 2.0.7 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O
Canonical SMILES CACTVS 3.385 Oc1ccc2n3[Os](C#[O+])[n+]4cccc5c6C(=O)NC(=O)c6c(c2c1)c3c45.C7C=CC=C7
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c3c(c4c5cc(ccc5n6c4c2[n+](c1)[Os]67891(C2C7=C8C9=C12)C#[O+])O)C(=O)NC3=O

IUPAC InChI

InChI=1S/C17H9N3O3.C5H.CO.Os/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1H;;/q;;+1;+2/p-1

IUPAC InChI key

PAWFNOQPRXIUSH-UHFFFAOYSA-M
DWC

wwPDB Information

Atom count

40 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-18

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned