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- ChemComp-S3E: [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: S3E
NameName: [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

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Chemical information

Composition
Formula: C12H14N4O3 / Number of atoms: 33 / Formula weight: 262.265 / Formal charge: 0
Others

5sp2

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SP2
History
Create componentJun 23, 2022
Initial releaseJul 13, 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 12.01O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
CACTVS 3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCO[C@H](C3)CC(=O)O

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InChI

InChI 1.06InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1

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InChIKey

InChI 1.06PRFABXNJKOXNTN-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(2~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5sp2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers

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