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- ChemComp-7XL: [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XL
NameName: [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid

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Chemical information

Composition
Formula: C11H19N3O11P2 / Number of atoms: 46 / Formula weight: 431.23 / Formal charge: 0
Others

5x3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7XL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X3D
History
Create componentFeb 6, 2017
Initial releaseSep 13, 2017
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

CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(CCO)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)CCO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/t6-,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03ODFOOQGQRDVSPW-PEBGCTIMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid

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PDB entries

Showing all 1 items

PDB-5x3d:
Crystal structure of HEP-CMP-bound form of cytidylyltransferase (CyTase) domain of Fom1 from Streptomyces wedmorensis

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