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- ChemComp-6OS: Neplanocin-A -

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Basic information

EntryDatabase: PDB chemical components / ID: 6OS
NameName: Neplanocin-A
Synonyms: (1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

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Chemical information

Composition
Formula: C11H13N5O3 / Number of atoms: 32 / Formula weight: 263.253 / Formal charge: 0
Others

5jxw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JXW
History
Create componentMay 16, 2016
Initial releaseMay 25, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / NMRShiftDB / 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 12.01c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C=C(C(C3O)O)CO)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N

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InChI

InChI 1.03InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1

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InChIKey

InChI 1.03XUGWUUDOWNZAGW-VDAHYXPESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
OpenEye OEToolkits 2.0.4(1~{S},2~{R},5~{R})-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

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PDB entries

Showing all 1 items

PDB-5jxw:
2.25 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Neplanocin-A and NAD

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