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- ChemComp-9B7: 3',3'-cdIMP -

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Basic information

EntryDatabase: PDB chemical components / ID: 9B7
NameName: 3',3'-cdimp
Synonyms: (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,

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Chemical information

Composition
Formula: C20H22N8O14P2 / Number of atoms: 66 / Formula weight: 660.381 / Formal charge: 0
Others

5vdr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9B7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VDR
History
Create componentApr 17, 2017
Initial releaseSep 27, 2017
Modify synonymsJun 5, 2020
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 12.01C5(C(C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6nc7
CACTVS 3.385O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O

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InChI

InChI 1.03InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

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InChIKey

InChI 1.03VFTRASQVWRBMKD-XPWFQUROSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
OpenEye OEToolkits 2.0.69-[(1~{S},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one

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PDB entries

Showing all 1 items

PDB-5vdr:
Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdIMP

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