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- ChemComp-S6N: (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: S6N
NameName: (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid

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Chemical information

Composition
Formula: C15H18N4O3 / Number of atoms: 40 / Formula weight: 302.328 / Formal charge: 0
Others

5sps

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPS
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(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O
CACTVS 3.385CC1(C)CC[CH](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
OpenEye OEToolkits 2.0.7CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
OpenEye OEToolkits 2.0.7CC1(CC[C@@H](CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C

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InChI

InChI 1.06InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1

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InChIKey

InChI 1.06LHAVLCJMCJXCKW-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{S})-6,6-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)piperidine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sps:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer

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