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- ChemComp-NXU: (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXU
NameName: (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C19H22N2O5S / Number of atoms: 49 / Formula weight: 390.453 / Formal charge: 0
Others

4ra7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RA7
History
Create componentSep 12, 2014
Initial releaseSep 24, 2014
External linksUniChem / ChemSpider / PubChem / 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(C1SC(C(N1)C(=O)O)(C)C)CO)c3c2ccccc2ccc3O
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)NC(=O)c2c(O)ccc3ccccc23
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC(=O)c2c(O)ccc3ccccc23
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C19H22N2O5S/c1-19(2)15(18(25)26)21-17(27-19)12(9-22)20-16(24)14-11-6-4-3-5-10(11)7-8-13(14)23/h3-8,12,15,17,21-23H,9H2,1-2H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1

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InChIKey

InChI 1.03BZLDRFAHCQLJIH-ISTRZQFTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-1-[(2-oxidanylnaphthalen-1-yl)carbonylamino]ethyl]-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ra7:
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with nafcillin

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