Chemical Components in the PDB

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POR : Summary

Code

POR

One-letter code

X

Molecule name

PORPHYRIN FE(III)

Systematic names

Not Assigned

Formula

C20 H12 Fe N4

Formal charge

0

Molecular weight

364.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15
SMILES OpenEye OEToolkits 2.0.7 c1cc2n3c1C=C4C=CC5=[N]4[Fe]36[N]7=C(C=CC7=C2)C=C8N6C(=C5)C=C8
Canonical SMILES CACTVS 3.385 [Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2n3c1C=C4C=CC5=[N]4[Fe]36[N]7=C(C=CC7=C2)C=C8N6C(=C5)C=C8

IUPAC InChI

InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

IUPAC InChI key

XVFTZEQSXCJEIQ-QDJBTJTOSA-N
POR

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned