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- ChemComp-DXU: (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: DXU
NameName: (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}
Synonyms: dicloxacillin - open form

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Chemical information

Composition
Formula: C19H25Cl2N3O5S / Number of atoms: 55 / Formula weight: 478.39 / Formal charge: 0
Others

4r23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R23
History
Create componentAug 25, 2014
Initial releaseSep 17, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ZINC / 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(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C
CACTVS 3.385C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH]2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.7.6CC1C(C(NO1)c2c(cccc2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O)O

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InChI

InChI 1.03InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1

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InChIKey

InChI 1.03AXRWQAUUTZEPPM-YSIYDJFASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide
OpenEye OEToolkits 1.7.6(4R,5R)-3-[2,6-bis(chloranyl)phenyl]-N-[(1R)-1-[(2R,4S)-4-[bis(oxidanyl)methyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxidanylidene-ethyl]-5-methyl-1,2-oxazolidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4r23:
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with dicloxacillin

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