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BioLiP

PDB CCD ID: NFF
Number of entries in BioLiP: 6
Chemical formula: C21 H24 N2 O5 S
InChI: InChI=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
InChIKey: XDLYHUOUOKHAMD-DKSSEZFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1ccc2ccccc2c1C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c2ccccc2ccc3OCC
OpenEye OEToolkits 1.7.6CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
CACTVS 3.370CCOc1ccc2ccccc2c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
CACTVS 3.370CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
Name:(2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Nafcillin, bound form
ZINC: ZINC000095921260
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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