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- ChemComp-APC: DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: APC
NameName: diphosphomethylphosphonic acid adenosyl ester / Synonyms: ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
CommentAMP-CPP, energy-carrying molecule analogue*YM

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Chemical information

Composition
Formula: C11H18N5O12P3 / Number of atoms: 49 / Formula weight: 505.208 / Formal charge: 0
Others

1q0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: APC / Model coordinates PDB-ID: 1Q0N
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03CAWZRIXWFRFUQB-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-phosphonooxy-phosphinic acid

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