Chemical Components in the PDB

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7KI : Summary

Code

7KI

One-letter code

X

Molecule name

Co-5-octaethyloxaporphyrinium cation

Systematic names

Not Assigned

Formula

C35 H43 Co N4 O

Formal charge

1

Molecular weight

594.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
SMILES OpenEye OEToolkits 2.0.7 CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1CC)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3CC)CC
Canonical SMILES CACTVS 3.385 CCC1=C(CC)C2=CC3=[N@@+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N@+]7[Co@@]46[N@]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1CC)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3CC)CC

IUPAC InChI

InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;/h17-19H,9-16H2,1-8H3;/q-1;+4/b28-17-,29-17-,30-18-,31-19-,32-18-,33-19-;

IUPAC InChI key

OPQNUXJQUPQEGE-SMMVCMDLSA-N
7KI

wwPDB Information

Atom count

84 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-08

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned