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- ChemComp-8CS: (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8CS
NameName: (2R,4ar,5ar,11ar,12as)-8-amino-2-hydroxy-4A,5A,9,11,11A,12A-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-G]pteridine-10,12(4H,6H)-dione 2-oxide

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Chemical information

Composition
Formula: C10H12N5O7P / Number of atoms: 35 / Formula weight: 345.205 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8CS / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
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=C2C4OP(=O)(O)OCC4OC3NC=1N=C(N)NC(=O)C=1NC23
CACTVS 3.341NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[CH]4C3=O)C(=O)N1
OpenEye OEToolkits 1.5.0C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@](O)(=O)O[C@@H]4C3=O)C(=O)N1
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O

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InChI

InChI 1.03InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/t2-,3+,6+,9-/m1/s1

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InChIKey

InChI 1.03PWFXLXMPGSLEOZ-RNCCKPSGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4aR,5aR,11aR,12aS)-8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4H,6H)-dione 2-oxide

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PDB entries

Showing all 2 items

PDB-2qie:
Staphylococcus aureus molybdopterin synthase in complex with precursor Z

PDB-4pyd:
MoaC in complex with cPMP crystallized in space group P212121

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