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- ChemComp-2X3: (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 2X3
NameName: (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate

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Chemical information

Composition
Formula: C10H16N5O14P3 / Number of atoms: 48 / Formula weight: 523.18 / Formal charge: 0
Others

4pyf
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2X3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PYF
History
Create componentApr 1, 2014
Initial releaseApr 29, 2015
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 3.370NC1=NC2=C(N[CH]3N2[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C]3(O)[CH]4O)C(=O)N1
OpenEye OEToolkits 1.7.6C(C1C2(C(C(O1)N3C2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC2=C(N[C@H]3N2[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@]3(O)[C@H]4O)C(=O)N1
OpenEye OEToolkits 1.7.6C(C1C2(C(C(O1)N3C2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t2-,4+,7-,8+,10-/m1/s1

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InChIKey

InChI 1.03HRBCPXBJAWPPIC-FKPGNCNUSA-N

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PDB entries

Showing all 1 items

PDB-4pya:
MoaC K51A in complex with 3',8-cH2GTP

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