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- ChemComp-8SC: 3'3'-c-(2'F,2'dA-isonucA)MP -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SC
NameName: 3'3'-c-(2'F,2'dA-isonucA)mp
Synonyms: 9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}] ...Synonyms: 9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine

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Chemical information

Composition
Formula: C20H23FN10O10P2 / Number of atoms: 66 / Formula weight: 644.404 / Formal charge: 0
Others

7q3b

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8SC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q3B
History
Create componentOct 29, 2021
Initial releaseJun 15, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CO[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]34)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3COC4C3OP(=O)(OCC5C(C(C(O5)n6cnc7c6ncnc7N)F)OP(=O)(OC4)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3CO[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]34)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@H]4[C@H]3OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)F)OP(=O)(OC4)O)O)N

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InChI

InChI 1.06InChI=1S/C20H23FN10O10P2/c21-11-15-10(39-20(11)31-7-29-13-17(23)25-5-27-19(13)31)3-38-42(32,33)40-14-8(1-36-9(14)2-37-43(34,35)41-15)30-6-28-12-16(22)24-4-26-18(12)30/h4-11,14-15,20H,1-3H2,(H,32,33)(H,34,35)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,11-,14+,15-,20-/m1/s1

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InChIKey

InChI 1.06AGXHTOKVTXUJHH-HZQZQDQHSA-N

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PDB entries

Showing all 1 items

PDB-7q3b:
Crystal structure of human STING in complex with 3'3'-c-(2'F,2'dA-isonucA)MP

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