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- ChemComp-OO5: [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: OO5
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid

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Chemical information

Composition
Formula: C16H23ClN5O7P / Number of atoms: 53 / Formula weight: 463.81 / Formal charge: 0
Others

6ye2

Type: non-polymer / PDB classification: HETAIN / Three letter code: OO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YE2
History
Create componentMar 23, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)C3C(C(C(O3)COCP(=O)(O)O)O)O)Cl)NC4CCCC4

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COCP(=O)(O)O)O)O)Cl)NC4CCCC4

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InChI

InChI 1.03InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03IVHVIBKVJIZKOC-RTWAVKEYSA-N

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PDB entries

Showing all 1 items

PDB-6ye2:
Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A1202 (compound 4a in publication) in the closed form (crystal form IV)

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