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- ChemComp-1GC: 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GC
NameName: 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine

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Chemical information

Composition
Formula: C11H18N5O12P3 / Number of atoms: 49 / Formula weight: 505.208 / Formal charge: 0
Others

3pml

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PML
History
Create componentNov 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-29(19,20)4-30(21,22)28-31(23,24)25/h3,5-7,17H,1-2,4H2,(H,19,20)(H,21,22)(H2,23,24,25)(H3,12,14,15,18)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03JTBKCZGNQPBEJY-RRKCRQDMSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
OpenEye OEToolkits 1.7.0[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

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PDB entries

Showing all 6 items

PDB-3pml:
crystal structure of a polymerase lambda variant with a dGTP analog opposite a templating T

PDB-3pmn:
ternary crystal structure of polymerase lambda variant with a GT mispair at the primer terminus with Mn2+ in the active site

PDB-3pnc:
Ternary crystal structure of a polymerase lambda variant with a GT mispair at the primer terminus and sodium at catalytic metal site

PDB-5bol:
DNA polymerase beta ternary complex with a templating 5ClC and incoming dGTP analog

PDB-6n2s:
Ternary complex crystal structure of DNA polymerase Beta with 5-carboxy-dC (5-caC) at the templating position

PDB-6n2t:
Ternary complex crystal structure of DNA polymerase Beta with 5-hydroxymethyl-dC (5-hmC) at the templating position

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