Chemical Components in the PDB

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POH : Summary

Code

POH

One-letter code

X

Molecule name

(1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

Synonyms

TMPyP4

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)
OpenEye OEToolkits 1.7.2 (5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

Formula

C44 H38 N8

Formal charge

4

Molecular weight

678.826 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5c6c(c1nc(cc1)c(c2cc[n+](cc2)C)c3nc(C=C3)c(c4cc[n+](cc4)C)c8ccc(c(c5C=C6)c7cc[n+](cc7)C)n8)c9cc[n+](cc9)C
SMILES CACTVS 3.370 C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9
SMILES OpenEye OEToolkits 1.7.2 C[n+]1ccc(cc1)c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)c7cc[n+](cc7)C)c8cc[n+](cc8)C)C=C4)c9cc[n+](cc9)C
Canonical SMILES CACTVS 3.370 C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9
Canonical SMILES OpenEye OEToolkits 1.7.2 C[n+]1ccc(cc1)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7cc[n+](cc7)C)/C=C5)/c8cc[n+](cc8)C)/cc4)/c9cc[n+](cc9)C)C=C3

IUPAC InChI

InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

IUPAC InChI key

ABCGFHPGHXSVKI-LWQDQPMZSA-O
POH

wwPDB Information

Atom count

90 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-15

Last modified at

2011-06-07

Status

Released

Obsoleted

Not Assigned