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- ChemComp-KXD: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})... -

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Basic information

EntryDatabase: PDB chemical components / ID: KXD
NameName: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12- ...Name: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one

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Chemical information

Composition
Formula: C38H37N9O14P2 / Number of atoms: 100 / Formula weight: 905.7 / Formal charge: 0
Others

8a2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: KXD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A2K
History
Create componentJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / ChEMBL / 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=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10)c2N1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2OCc3ccc(cc3)c4cn(c5c4c(ncn5)N)C6C(C7C(O6)COP(=O)(OC8C(C(COP(=O)(O7)O)OC8n9cnc1c9NC(=NC1=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10)c2N1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2OCc3ccc(cc3)c4cn(c5c4c(ncn5)N)[C@H]6[C@@H]([C@H]7[C@H](O6)COP(=O)(O[C@@H]8[C@@H]([C@@H](COP(=O)(O7)O)O[C@H]8n9cnc1c9NC(=NC1=O)N)O)O)O

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InChI

InChI 1.06InChI=1S/C38H37N9O14P2/c39-32-26-22(20-10-8-18(9-11-20)13-55-23-7-3-5-19-4-1-2-6-21(19)23)12-46(33(26)42-16-41-32)36-29(49)30-25(59-36)15-57-63(53,54)61-31-28(48)24(14-56-62(51,52)60-30)58-37(31)47-17-43-27-34(47)44-38(40)45-35(27)50/h1-12,16-17,24-25,28-31,36-37,48-49H,13-15H2,(H,51,52)(H,53,54)(H2,39,41,42)(H3,40,44,45,50)/t24-,25-,28-,29-,30-,31-,36-,37-/m1/s1

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InChIKey

InChI 1.06DBFLURMMWIAUJW-DANBCEJISA-N

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PDB entries

Showing all 1 items

PDB-8a2k:
human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]phenyl)-AMP

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