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1KX : Summary
Code
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1KX
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One-letter code
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X
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Molecule name
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{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
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Synonyms
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Abacavir
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Systematic names
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Formula
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C14 H18 N6 O
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Formal charge
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0
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Molecular weight
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286.332 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4 |
SMILES
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CACTVS |
3.370 |
Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4 |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4 |
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IUPAC InChI | InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 |
IUPAC InChI key | MCGSCOLBFJQGHM-SCZZXKLOSA-N |
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wwPDB Information |
Atom count
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39 (21 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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HETAD
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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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2011-12-06
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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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