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- ChemComp-NYZ: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-pur... -

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Basic information

EntryDatabase: PDB chemical components / ID: NYZ
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

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Chemical information

Composition
Formula: C11H17N5O10P2 / Number of atoms: 45 / Formula weight: 441.228 / Formal charge: 0
Others

6tw0

Type: non-polymer / PDB classification: HETAIN / Three letter code: NYZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TW0
History
Create componentJan 13, 2020
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / 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 3.385NC1=NC(=O)Nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NC(=O)N=C2N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)NC(=O)N=C2N

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InChI

InChI 1.03InChI=1S/C11H17N5O10P2/c12-8-5-9(15-11(19)14-8)16(2-13-5)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03ZFKXMQLZXNYUBT-KQYNXXCUSA-N

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PDB entries

Showing all 1 items

PDB-6tw0:
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state

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