Chemical Components in the PDB

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REP : Summary

Code

REP

One-letter code

X

Molecule name

(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)

Systematic names

Not Assigned

Formula

C15 H8 N2 O3 Re

Formal charge

0

Molecular weight

450.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23
SMILES OpenEye OEToolkits 2.0.7 C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O
Canonical SMILES CACTVS 3.385 [Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O

IUPAC InChI

InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;

IUPAC InChI key

HRZLGVADJDWBIJ-UHFFFAOYSA-N
REP

wwPDB Information

Atom count

29 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-03

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned