ChemComp-CC7: 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-...

Basic information

• Entry: Database: PDB chemical components / ID: CC7
• Name: Name: 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one

Chemical information

Composition

Formula: C₉H₁₂N₃O₇P / Number of atoms: 32 / Formula weight: 305.181 / Formal charge: 0

Others

3esj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ESJ

History

Create component	Oct 20, 2008
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
• CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
• OpenEye OEToolkits 1.5.0: C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O

SMILES CANONICAL

• CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
• OpenEye OEToolkits 1.5.0: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O

InChI

• InChI 1.03: InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

InChIKey

• InChI 1.03: WCPTXJJVVDAEMW-XVFCMESISA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
• OpenEye OEToolkits 1.5.0: 4-amino-1-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one

PDB entries

Showing all 2 items

PDB-3esj:
Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand

PDB-5khg:
HCN2 CNBD in complex with cytidine-3', 5'-cyclic monophosphate (cCMP)