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- ChemComp-OOP: 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: OOP
NameName: 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

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Chemical information

Composition
Formula: C23H35N4O17P3 / Number of atoms: 82 / Formula weight: 732.462 / Formal charge: 0
Others

3b04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OOP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B04
History
Create componentJun 17, 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 12.01O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)C(C(=C)/CCOP(=O)(O)OP(=O)(O)O)CO
CACTVS 3.370Cc1cc2N[C]3([CH](CO)C(=C)CCO[P](O)(=O)O[P](O)(O)=O)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CO)C(=C)CCOP(=O)(O)OP(=O)(O)O)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1cc2N[C@@]3([C@H](CO)C(=C)CCO[P](O)(=O)O[P](O)(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)[C@H](CO)C(=C)CCO[P@](=O)(O)OP(=O)(O)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C23H35N4O17P3/c1-11(4-5-42-47(40,41)44-46(37,38)39)14(9-28)23-20(24-22(33)25-21(23)32)27(16-7-13(3)12(2)6-15(16)26-23)8-17(29)19(31)18(30)10-43-45(34,35)36/h6-7,14,17-19,26,28-31H,1,4-5,8-10H2,2-3H3,(H,40,41)(H,25,32,33)(H2,34,35,36)(H2,37,38,39)/t14-,17+,18-,19+,23-/m1/s1

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InChIKey

InChI 1.03KSKIGIXASYOSHG-TUUFUFLPSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.2[(4R)-4-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5H-benzo[g]pteridin-4a-yl]-3-methylidene-5-oxidanyl-pentyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3b04:
Crystal structure of Sulfolobus shibatae isopentenyl diphosphate isomerase in complex with oIPP.

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