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- ChemComp-2JW: 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2JW
NameName: 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C17H18N3O10P / Number of atoms: 49 / Formula weight: 455.313 / Formal charge: 0
Others

4nfl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2JW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NFL
History
Create componentNov 12, 2013
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01[O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
CACTVS 3.385CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03BODNGCHFOUEZME-VMUDFCTBSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.6[(2R,4aR,6R,7aR)-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(4-nitrophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4nfl:
Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor NPB-T

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