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ARX : Summary
Code 
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ARX
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One-letter code
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X
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Molecule name
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(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide
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Synonyms
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ARC-1034
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Systematic names
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Formula
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C28 H47 N15 O7
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Formal charge
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0
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Molecular weight
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705.769 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H])N)CCCNC(=[N@H])N |
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SMILES
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CACTVS |
3.385 |
NC(=N)NCCC[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(N)=O |
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SMILES
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OpenEye OEToolkits |
1.7.5 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N |
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Canonical SMILES
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CACTVS |
3.385 |
NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(N)=O |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI | InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1 |
IUPAC InChI key | KFJBBCJEBVHMMY-KRNUZZCISA-N |
Has sub-components |
44A
,
ACA
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wwPDB Information |
Atom count
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97 (50 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2008-01-30
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Last modified at
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2021-03-01
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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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Protein Data Bank 
