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- ChemComp-MTV: (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) -

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Basic information

EntryDatabase: PDB chemical components / ID: MTV
NameName: (molybdopterin-S,S)-dioxo-thio-molybdenum(iv)

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Chemical information

Composition
Formula: C10H9MoN5O8PS2 / Number of atoms: 36 / Formula weight: 518.251 / Formal charge: -1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTV / Ideal coordinates details: Corina
History
Create componentJan 21, 2005
Modify descriptorJun 4, 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

ACDLabs 10.04O=C2N=C(N=C3NC4OC(=C1S[Mo-](=O)(SC1=C4N=C23)O)COP(=O)(O)O)N
CACTVS 3.341NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[CH]3NC2=N1
OpenEye OEToolkits 1.5.0C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo-](=O)(S2)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC2=N1
OpenEye OEToolkits 1.5.0C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo@-](=O)(S2)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H10N5O6PS2.Mo.H2O.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h9,23-24H,1H2,(H2,17,18,19)(H3,11,13,14,15,16);;1H2;/q;+2;;/p-3/t9-;;;/m1.../s1

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InChIKey

InChI 1.03LHAIYTXZRHTNKS-NRYJBHHQSA-K

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SYSTEMATIC NAME

ACDLabs 10.04hydroxy(oxo)(phosphate)molibdate(1-)

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PDB entries

Showing all 6 items

PDB-2bih:
crystal structure of the Molybdenum-containing nitrate reducing fragment of Pichia angusta assimilatory nitrate reductase

PDB-2bii:
crystal structure of nitrate-reducing fragment of assimilatory nitrate reductase from Pichia angusta

PDB-4pw3:
Crystal structure of the sulfite dehydrogenase SorT from Sinorhizobium meliloti

PDB-4pw9:
Crystal structure of the electron-transfer complex formed between a sulfite dehydrogenase and a c-type cytochrome from Sinorhizobium meliloti

PDB-5k3x:
Crystal Structure of the sulfite dehydrogenase, SorT R78K mutant from Sinorhizobium meliloti

PDB-5wa0:
Crystal Structure of the sulfite dehydrogenase, SorT R78Q mutant from Sinorhizobium meliloti

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