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- ChemComp-PMT: PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PMT
NameName: phosphoric acid mono-[3-(3-{[5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,4- dihydroxy-tetrahydro-furan-2- ylmethoxy]-hydroxy-phosphoryloxy}-3-oxo-propylcarbamoyl)-3-hydroxy-2,2- dimethyl-propyl] ester
Synonyms: 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C18H30N4O15P2 / Number of atoms: 69 / Formula weight: 604.396 / Formal charge: 0
Others

1u7z

C

Type: RNA LINKING / PDB classification: ATOMN / One letter code: C / Three letter code: PMT / Model coordinates PDB-ID: 1U7Z / Parent comp.: C
History
Create componentAug 6, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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)OCC(C)(C)C(O)C(=O)NCCC(=O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/t9-,12-,13-,14+,16-/m1/s1

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InChIKey

InChI 1.03JURRMAHLXBVXRF-FIEZRUJPSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-{(S)-hydroxy[(3-{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino}propanoyl)oxy]phosphoryl}cytidine
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoate

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PDB entries

Showing all 2 items

PDB-1u7z:
Phosphopantothenoylcysteine synthetase from E. coli, 4'-phosphopantothenoyl-CMP complex

PDB-6aik:
Cab2 mutant H337A complex with phosphopantothenoyl-CMP

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