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- ChemComp-VLK: (2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLK
NameName: (2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide

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Chemical information

Composition
Formula: C19H35N3O4S / Number of atoms: 62 / Formula weight: 401.564 / Formal charge: 0
Others

8ofe

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OFE
History
Create componentMar 15, 2023
Modify descriptorMar 23, 2023
Initial releaseDec 27, 2023
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 3.385CCCCC[CH](CN(O)C=O)C(=O)N[CH](C(C)C)C(=O)N1CCCC1CS
OpenEye OEToolkits 2.0.7CCCCCC(CN(C=O)O)C(=O)NC(C(C)C)C(=O)N1CCCC1CS

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS
OpenEye OEToolkits 2.0.7CCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS

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InChI

InChI 1.06InChI=1S/C19H35N3O4S/c1-4-5-6-8-15(11-21(26)13-23)18(24)20-17(14(2)3)19(25)22-10-7-9-16(22)12-27/h13-17,26-27H,4-12H2,1-3H3,(H,20,24)/t15-,16?,17+/m1/s1

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InChIKey

InChI 1.06KKQZXQHPCTWHGR-SKQWJGTPSA-N

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PDB entries

Showing all 1 items

PDB-8ofe:
E.coli Peptide Deformylase with bound inhibitor

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