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- ChemComp-DYN: 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: DYN
NameName: 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-O-[(R)-hydroxy(4- ...Name: 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-methylguanosine

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Chemical information

Composition
Formula: C30H47N10O17P3 / Number of atoms: 107 / Formula weight: 912.672 / Formal charge: 0
Others

3hit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HIT
History
Create componentMay 22, 2009
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 11.02O=P(OCCCO)(O)OCC6CN(Cc2c1ncnc(N)c1nc2)CC6OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(OC)C5OP(=O)(OCCCCO)O
CACTVS 3.352CO[CH]1[CH](O[P](O)(=O)OCCCCO)[CH](CO[P](O)(=O)O[CH]2CN(C[CH]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[CH]1n5cnc6C(=O)NC(=Nc56)N
OpenEye OEToolkits 1.7.0COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)OP(=O)(O)OCCCCO

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SMILES CANONICAL

CACTVS 3.352CO[C@@H]1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O)(=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)NC(=Nc56)N
OpenEye OEToolkits 1.7.0CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)CO[P@](=O)(O)O[C@H]4C[N@@](C[C@@H]4CO[P@@](=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)O[P@](=O)(O)OCCCCO

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InChI

InChI 1.03InChI=1S/C30H47N10O17P3/c1-50-25-24(57-59(46,47)52-7-3-2-5-41)20(55-29(25)40-16-36-23-27(40)37-30(32)38-28(23)43)14-54-60(48,49)56-19-12-39(10-17-9-33-22-21(17)34-15-35-26(22)31)11-18(19)13-53-58(44,45)51-8-4-6-42/h9,15-16,18-20,24-25,29,33,41-42H,2-8,10-14H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H2,31,34,35)(H3,32,37,38,43)/t18-,19+,20-,24-,25-,29-/m1/s1

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InChIKey

InChI 1.03QYBAOMLZOZKJGY-BLRDUOQJSA-N

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SYSTEMATIC NAME

ACDLabs 11.025'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-methylguanosine
OpenEye OEToolkits 1.6.1[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-2-[[[(1S,3R,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[[hydroxy(3-hydroxypropoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 4-hydroxybutyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3hit:
Crystal structure of Saporin-L1 in complex with the dinucleotide inhibitor, a transition state analogue

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