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- ChemComp-S1M: methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: S1M
NameName: methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate

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Chemical information

Composition
Formula: C9H14N2O4 / Number of atoms: 29 / Formula weight: 214.218 / Formal charge: 0
Others

5r5g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S1M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R5G
History
Create componentMar 3, 2020
Initial releaseJul 1, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)C[CH]1N(CCNC1=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)C1CC(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C[C@@H]1N(CCNC1=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC

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InChI

InChI 1.03InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1

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InChIKey

InChI 1.03XXDJRDKSNTXOKT-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-5r5g:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13707a

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