|
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
|
Systematic names
|
|
Formula
|
C44 H38 N8
|
Formal charge
|
4
|
Molecular weight
|
678.826 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|