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KXD : Summary
Code
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KXD
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One-letter code
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X
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Molecule name
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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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Systematic names
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Formula
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C38 H37 N9 O14 P2
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Formal charge
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0
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Molecular weight
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905.7 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC1=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 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(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 |
Canonical SMILES
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CACTVS |
3.385 |
NC1=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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(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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IUPAC InChI | InChI=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 |
IUPAC InChI key | DBFLURMMWIAUJW-DANBCEJISA-N |
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wwPDB Information |
Atom count
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100 (63 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2022-06-07
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Last modified at
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2022-10-07
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Status
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Released
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Obsoleted
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Not Assigned
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