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- ChemComp-9BJ: 3',3'-cdUMP -

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Basic information

EntryDatabase: PDB chemical components / ID: 9BJ
NameName: 3',3'-cdump
Synonyms: 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d] ...Synonyms: 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C18H24N4O16P2 / Number of atoms: 64 / Formula weight: 614.348 / Formal charge: 0
Others

5vds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9BJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VDS
History
Create componentApr 17, 2017
Initial releaseSep 27, 2017
Modify synonymsMar 13, 2021
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 12.01C3(C(C1C(COP(=O)(OC(CCOP(O1)(=O)O)C(C(O)N2C(NC(C=C2)=O)=O)O)O)O3)O)N4C=CC(NC4=O)=O
CACTVS 3.385O[CH]([CH](O)N1C=CC(=O)NC1=O)[CH]2CCO[P](O)(=O)O[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O)O2)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.6C1COP(=O)(OC2C(COP(=O)(OC1C(C(N3C=CC(=O)NC3=O)O)O)O)OC(C2O)N4C=CC(=O)NC4=O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]([C@@H](O)N1C=CC(=O)NC1=O)[C@H]2CCO[P](O)(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O2)N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.6C1COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@H]1[C@H]([C@H](N3C=CC(=O)NC3=O)O)O)O)O[C@H]([C@@H]2O)N4C=CC(=O)NC4=O)O

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InChI

InChI 1.03InChI=1S/C18H24N4O16P2/c23-10-1-4-21(17(28)19-10)15(27)12(25)8-3-6-34-39(30,31)38-14-9(7-35-40(32,33)37-8)36-16(13(14)26)22-5-2-11(24)20-18(22)29/h1-2,4-5,8-9,12-16,25-27H,3,6-7H2,(H,30,31)(H,32,33)(H,19,23,28)(H,20,24,29)/t8-,9-,12-,13-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03SDBXSRQCWCPJQL-WXFFCYTBSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.61-[(1~{S},7~{R},12~{R},14~{R},15~{R})-7-[(1~{R},2~{R})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-1,2-bis(oxidanyl)ethyl]-3,9,15-tris(oxidanyl)-3,9-bis(oxidanylidene)-2,4,8,10,13-pentaoxa-3$l^{5},9$l^{5}-diphosphabicyclo[10.3.0]pentadecan-14-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

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

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