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PNI : Summary
Code ![](/pdbe/static/images/help.png)
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PNI
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C44 H36 N8 Ni
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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735.504 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
c76/C(c%11n4c(/C(c1n5c(cc1)/C(=C2/C=CN(C=C2)C)c3ccc/9n3[Ni]45n6c(cc7)C\9=C8/C=CN(C=C8)C)=C%10/C=CN(C=C%10)C)cc%11)=C%12\C=CN(C=C%12)C |
SMILES
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CACTVS |
3.341 |
CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1 |
Canonical SMILES
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CACTVS |
3.341 |
CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C44H36N8.Ni/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;/q-4;+4 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KZZFAYDWICISAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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89 (53 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2000-03-17
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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