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HNI : Summary
Code
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HNI
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One-letter code
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X
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Molecule name
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PROTOPORPHYRIN IX CONTAINING NI(II)
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Systematic names
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Not Assigned
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Formula
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C34 H32 N4 Ni O4
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Formal charge
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0
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Molecular weight
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619.336 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1=C(CCC(O)=O)C2=Cc3n4[Ni][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C(CCC(O)=O)C2=Cc3n4[Ni][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O |
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IUPAC InChI | InChI=1S/C34H34N4O4.Ni/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
IUPAC InChI key | IJROJBFZULUEEG-RGGAHWMASA-L |
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wwPDB Information |
Atom count
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75 (43 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2023-09-23
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Status
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Released
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Obsoleted
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Not Assigned
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