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- ChemComp-QXS: (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: QXS
NameName: (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

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Chemical information

Composition
Formula: C12H16N4O / Number of atoms: 33 / Formula weight: 232.282 / Formal charge: 0
Others

5sr0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SR0
History
Create componentJun 14, 2022
Initial releaseJul 6, 2022
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

ACDLabs 12.01OC1CCCCC1Nc1ncnc2[NH]ccc21
CACTVS 3.385O[CH]1CCCC[CH]1Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC3CCCCC3O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@@H]3CCCC[C@@H]3O

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InChI

InChI 1.03InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m1/s1

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InChIKey

InChI 1.03FIVRTGMLMASIKD-ZJUUUORDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
OpenEye OEToolkits 2.0.7(1~{S},2~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-5sr0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers

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