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- ChemComp-RGT: 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: RGT
NameName: 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl
Synonyms: (Ribose-5'-phosphate)-(guanosine-5'-triphosphate)

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Chemical information

Composition
Formula: C15H25N5O21P4 / Number of atoms: 70 / Formula weight: 735.275 / Formal charge: 0
Others

3dzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RGT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DZI
History
Create componentJul 31, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(nc(nc12)N)OC3OC(C(O)C3O)COP(=O)(O)O)C(O)C4O
CACTVS 3.341Nc1nc(O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncn([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]4O)c3n1
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)nc(nc2OC4C(C(C(O4)COP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncn([C@@H]4O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O)c3n1
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)nc(nc2O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H25N5O21P4/c16-15-18-11-6(12(19-15)39-14-10(24)8(22)5(38-14)1-35-42(25,26)27)17-3-20(11)13-9(23)7(21)4(37-13)2-36-44(31,32)41-45(33,34)40-43(28,29)30/h3-5,7-10,13-14,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,16,18,19)(H2,25,26,27)(H2,28,29,30)/t4-,5-,7-,8-,9-,10-,13-,14+/m1/s1

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InChIKey

InChI 1.03CZRRKFZDNKXXKR-MHJQXXNXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-[2-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3dzi:
Crystal structure of human CD38 extracellular domain, ribose-5'-phosphate intermediate/GTP complex

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