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- ChemComp-V3H: (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: V3H
NameName: (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid
Synonyms: Hydrolyzed Oxacillin

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Chemical information

Composition
Formula: C23H30N3O6S / Number of atoms: 63 / Formula weight: 476.566 / Formal charge: 1
Others

7o5q

0WO

Type: non-polymer / PDB classification: HETAIN / Three letter code: V3H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O5Q / Parent comp.: 0WO
History
Create componentApr 9, 2021
Modify chargeApr 9, 2021
Initial releaseApr 20, 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

CACTVS 3.385CCCCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[CH]3[NH2+][CH](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 2.0.7CCCCOC(=O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 2.0.7CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C23H29N3O6S/c1-5-6-12-31-22(30)17(20-25-18(21(28)29)23(3,4)33-20)24-19(27)15-13(2)32-26-16(15)14-10-8-7-9-11-14/h7-11,17-18,20,25H,5-6,12H2,1-4H3,(H,24,27)(H,28,29)/p+1/t17-,18-,20+/m0/s1

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InChIKey

InChI 1.03KTVAJMKGNMTGBA-CMKODMSKSA-O

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PDB entries

Showing all 1 items

PDB-7o5q:
Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Oxacillin

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