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- ChemComp-1PR: PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PR
NameName: phosphoric acid mono-[5-({[5-carbamoyl-3-(5-phosphonooxy-5-deoxy-ribofuranosyl)- 3H-imidazol-4-ylamino]-methyl}-amino)-2,3,4-trihydroxy-pentyl] ester

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Chemical information

Composition
Formula: C15H29N5O15P2 / Number of atoms: 66 / Formula weight: 581.363 / Formal charge: 0
Others

1ox5

Type: RNA LINKING / PDB classification: ATOMN / One letter code: N / Three letter code: 1PR / Model coordinates PDB-ID: 1OX5
History
Create componentApr 10, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.341NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NCNCC(C(C(COP(=O)(O)O)O)O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCNCC([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H29N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03HDCXLRQQJHBDSI-DYHIIFNWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(2R,3S)-5-[[[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylamino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1ox5:
TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE

PDB-3zs4:
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE WITH BOUND PRFAR

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