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BioLiP

PDB CCD ID: CXU
Number of entries in BioLiP: 4
Chemical formula: C19 H20 Cl N3 O5 S
InChI: InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15+,17-/m1/s1
InChIKey: DMRXQBXKFQMOBD-ISTRZQFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
Name:CLOXACILLIN (OPEN FORM);
(2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000015529212
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).
  • 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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