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- ChemComp-C2X: 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S... -

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Basic information

EntryDatabase: PDB chemical components / ID: C2X
NameName: 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy- ...Name: 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one)

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Chemical information

Composition
Formula: C51H72N21O29P5 / Number of atoms: 178 / Formula weight: 1598.109 / Formal charge: 0
Others

3hio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HIO
History
Create componentMay 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=P7(O)OCC%13OC(n1c2ncnc(c2nc1)N)C(OC)C%13OP(=O)(O)ONOCCCCCCOP(=O)(O)OCC%12OC(n3c4NC(=NC(=O)c4nc3)N)C(OC)C%12OP(=O)(O)OCC%11C(OP(=O)(O)OCC8OC(n5c6NC(=NC(=O)c6nc5)N)C(OC)C8O7)CN(Cc%10c9ncnc(c9nc%10)N)C%11
CACTVS 3.341CO[CH]1[CH]2O[P](O)(=O)OC[CH]3CN(C[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](OC)[CH]4O[P](O)(=O)OC[CH]5O[CH]([CH](OC)[CH]5O[P](O)(=O)ONOCCCCCCO[P](O)(=O)OC[CH]2O[CH]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13
OpenEye OEToolkits 1.5.0COC1C2C(COP(=O)(OCCCCCCONOP(=O)(OC3C(COP(=O)(OC4C(COP(=O)(OC5CN(CC5COP(=O)(O2)O)Cc6c[nH]c7c6ncnc7N)O)OC(C4OC)n8cnc9c8NC(=NC9=O)N)O)OC(C3OC)n2cnc3c2ncnc3N)O)O)OC1n1cnc2c1NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C[C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@](O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]2[C@@H](CO[P@@](=O)(OCCCCCCONO[P@](=O)(O[C@@H]3[C@@H](CO[P@@](=O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@H]5CN(C[C@@H]5CO[P@@](=O)(O2)O)Cc6c[nH]c7c6ncnc7N)O)O[C@H]([C@@H]4OC)n8cnc9c8NC(=NC9=O)N)O)O[C@H]([C@@H]3OC)n2cnc3c2ncnc3N)O)O)O[C@H]1n1cnc2c1NC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C51H72N21O29P5/c1-85-37-34-26(95-48(37)71-21-62-32-43(71)64-50(54)66-45(32)73)15-91-102(75,76)89-9-7-5-4-6-8-88-68-101-106(83,84)100-36-28(94-47(39(36)87-3)70-20-61-31-41(53)59-19-60-42(31)70)17-93-105(81,82)99-35-27(96-49(38(35)86-2)72-22-63-33-44(72)65-51(55)67-46(33)74)16-92-103(77,78)97-25-13-69(12-24(25)14-90-104(79,80)98-34)11-23-10-56-30-29(23)57-18-58-40(30)52/h10,18-22,24-28,34-39,47-49,56,68H,4-9,11-17H2,1-3H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,52,57,58)(H2,53,59,60)(H3,54,64,66,73)(H3,55,65,67,74)/t24-,25+,26-,27-,28-,34-,35-,36-,37-,38-,39-,47-,48-,49-/m1/s1

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InChIKey

InChI 1.03UYGVCRAKTIGHOS-DFLHJNKYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one)

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PDB entries

Showing all 2 items

PDB-3hio:
Crystal structure of Ricin A-chain in complex with the cyclic tetranucleotide inhibitor, a transition state analogue

PDB-3hiw:
Crystal structure of Saporin-L1 in complex with the cyclic tetranucleotide inhibitor, a transition state analogue

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