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- ChemComp-GIX: PROTOPORPHYRIN IX CONTAINING GA -

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Basic information

EntryDatabase: PDB chemical components / ID: GIX
NameName: protoporphyrin ix containing ga

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Chemical information

Composition
Formula: C34H32GaN4O4 / Number of atoms: 75 / Formula weight: 630.365 / Formal charge: 5
Others

3qug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QUG
History
Create componentMar 7, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJun 7, 2011
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

CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C

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SMILES CANONICAL

CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C

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InChI

InChI 1.03InChI=1S/C34H34N4O4.Ga/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;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

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InChIKey

InChI 1.03XUFWVOPKBVHDTA-RGGAHWMASA-L

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PDB entries

Showing all 1 items

PDB-3qug:
Structure of heme transport protein IsdH-NEAT3 from S. aureus in complex with Gallium-porphyrin

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