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- ChemComp-3L1: (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3L1
NameName: (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol
Synonyms: L-2'-deoxyadenosine

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Chemical information

Composition
Formula: C10H13N5O3 / Number of atoms: 31 / Formula weight: 251.242 / Formal charge: 0
Others

2zi4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZI4
History
Create componentFeb 18, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / 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 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](O3)CO)O)N

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InChI

InChI 1.03InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m1/s1

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InChIKey

InChI 1.03OLXZPDWKRNYJJZ-VQVTYTSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-(2-deoxy-beta-L-erythro-pentofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.0(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

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PDB entries

Showing all 2 items

PDB-2zi4:
C4S dCK variant of dCK in complex with L-dA+ADP

PDB-2zi5:
C4S dCK variant of dCK in complex with L-dA+UDP

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