SEQ2FUN

BioLiP

PDB CCD ID: 0WO
Number of entries in BioLiP: 5
Chemical formula: C19 H21 N3 O6 S
InChI: InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
InChIKey: JCHZLBSPYSDECZ-OFQRWUPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(O)=O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
Name:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid;
Oxacillin, hydroxylated form
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).