SEQ2FUN

BioLiP

PDB CCD ID: 1PN
Number of entries in BioLiP: 4
Chemical formula: C13 H17 N O5 S
InChI: InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
InChIKey: KYVQFVHQVGHNFK-UISBYWKRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C
CACTVS 3.370C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C
ACDLabs 12.01O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C
OpenEye OEToolkits 1.7.2C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C
OpenEye OEToolkits 1.7.2CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C
Name:prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate;
(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form
DrugBank: DB06904
ZINC: ZINC000103522228
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).