SEQ2FUN

BioLiP

PDB CCD ID: 158
Number of entries in BioLiP: 4
Chemical formula: C7 H11 N O4 S
InChI: InChI=1S/C7H11NO4S/c1-4(9)5(2-7(11)12)8-6(10)3-13/h5,13H,2-3H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKey: BSLDCFOJAJXQLY-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)CS
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)CS
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)CS
ACDLabs 10.04O=C(C(NC(=O)CS)CC(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)CS
Name:3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
ZINC: ZINC000006363626

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).