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- ChemComp-KT8: 2'3'-cyclic-GMP-2'F-2'dAMP -

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Basic information

EntryDatabase: PDB chemical components / ID: KT8
NameName: 2'3'-cyclic-gmp-2'F-2'damp

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Chemical information

Composition
Formula: C20H23FN10O12P2 / Number of atoms: 68 / Formula weight: 676.402 / Formal charge: 0
Others

6s27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S27
History
Create componentJun 20, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)F)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[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]3[C@@H]4O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)F)N

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InChI

InChI 1.03InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1

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InChIKey

InChI 1.03VSWSFOHKUMIXAS-XBNNLADJSA-N

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PDB entries

Showing all 1 items

PDB-6s27:
Crystal structure of human wild type STING in complex with 2'3'-cyclic-GMP-2'F-2'dAMP

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