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- ChemComp-VF5: [[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: VF5
NameName: [[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl- ...Name: [[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C10H15N5O16P4 / Number of atoms: 50 / Formula weight: 585.145 / Formal charge: 0
Others

7oiw

Type: non-polymer / PDB classification: HETAIN / Three letter code: VF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OIW
History
Create componentMay 13, 2021
Initial releaseJun 1, 2022
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=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H15N5O16P4/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(28-34(22,23)29-6)3(27-9)1-26-33(20,21)31-35(24,25)30-32(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03RSYPFLCCTRWIKG-UUOKFMHZSA-N

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PDB entries

Showing all 1 items

PDB-7oiw:
Structure of S. aureus Rel catalytic domains in complex with pppGpp

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