Chemical Components in the PDB

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KBW : Summary

Code

KBW

One-letter code

X

Molecule name

Re4(mu3-OH)4(CO)12

Systematic names

Not Assigned

Formula

C12 O16 Re4

Formal charge

0

Molecular weight

1144.947 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O
SMILES OpenEye OEToolkits 2.0.7 [C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O
Canonical SMILES CACTVS 3.385 [Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O

IUPAC InChI

InChI=1S/12CHO.4O.4Re/c12*1-2;;;;;;;;/h12*1H;;;;;;;;

IUPAC InChI key

QHWAFOGPSYFELS-UHFFFAOYSA-N
KBW

wwPDB Information

Atom count

32 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned