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- ChemComp-POH: (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21... -

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Basic information

EntryDatabase: PDB chemical components / ID: POH
NameName: (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
Synonyms: TMPyP4

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Chemical information

Composition
Formula: C44H38N8 / Number of atoms: 90 / Formula weight: 678.826 / Formal charge: 4
Others

2a5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2A5R
History
Create componentJul 15, 2005
Other modificationFeb 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n5c6c(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
CACTVS 3.370C[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
OpenEye OEToolkits 1.7.2C[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

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SMILES CANONICAL

CACTVS 3.370C[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
OpenEye OEToolkits 1.7.2C[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

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InChI

InChI 1.03InChI=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-

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InChIKey

InChI 1.03ABCGFHPGHXSVKI-LWQDQPMZSA-O

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SYSTEMATIC NAME

ACDLabs 12.014,4',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

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PDB entries

Showing all 5 items

PDB-2a5r:
Complex of tetra-(4-n-methylpyridyl) porphin with monomeric parallel-stranded DNA tetraplex, snap-back 3+1 3' G-tetrad, single-residue chain reversal loops, GAG triad in the context of GAAG diagonal loop, C-MYC promoter, NMR, 6 struct.

PDB-2hri:
A parallel stranded human telomeric quadruplex in complex with the porphyrin TMPyP4

PDB-6jjh:
Crystal structure of a two-quartet RNA parallel G-quadruplex complexed with the porphyrin TMPyP4

PDB-6jji:
Crystal structure of a two-quartet RNA parallel G-quadruplex complexed with the porphyrin TMPyP4 (1:1)

PDB-6kfl:
Crystal structure of a two-quartet DNA G-quadruplex complexed with the porphyrin TMPyP4

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