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- ChemComp-1KX: {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1KX
NameName: {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
Synonyms: Abacavir
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C14H18N6O / Number of atoms: 39 / Formula weight: 286.332 / Formal charge: 0
Others

3upr

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 1KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UPR
History
Create componentDec 6, 2011
Modify synonymsDec 6, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
CACTVS 3.370Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03MCGSCOLBFJQGHM-SCZZXKLOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
OpenEye OEToolkits 1.7.6[(1S,4R)-4-[2-azanyl-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol

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PDB entries

Showing all 4 items

PDB-3upr:
HLA-B*57:01 complexed to pep-V and Abacavir

PDB-3vri:
HLA-B*57:01-RVAQLENVYI in complex with abacavir

PDB-3vrj:
HLA-B*57:01-LTTKLTNTNI in complex with abacavir

PDB-5u98:
The crystal structure of a self-peptide complexed to Abacavir and HLA-B*57:01

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