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- ChemComp-NFF: (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: NFF
NameName: (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic
Synonyms: Nafcillin, bound form

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Chemical information

Composition
Formula: C21H24N2O5S / Number of atoms: 53 / Formula weight: 416.491 / Formal charge: 0
Others

3nck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NCK
History
Create componentJun 28, 2010
Other modificationDec 9, 2011
Modify synonymsMar 22, 2012
Modify synonymsJun 8, 2018
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c2ccccc2ccc3OCC
CACTVS 3.370CCOc1ccc2ccccc2c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 1.7.6CCOc1ccc2ccccc2c1C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 1.7.6CCOc1ccc2ccccc2c1C(=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/C21H24N2O5S/c1-4-28-15-10-9-12-7-5-6-8-13(12)16(15)18(25)22-14(11-24)19-23-17(20(26)27)21(2,3)29-19/h5-11,14,17,19,23H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-,17+,19-/m1/s1

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InChIKey

InChI 1.03XDLYHUOUOKHAMD-DKSSEZFCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-3nck:
Crystal Structure of BlaC-E166A covalently bound with Nafcillin

PDB-5ty2:
Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) in complex with nafcillin

PDB-5ty7:
Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with nafcillin

PDB-7kcw:
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with nafcillin

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