SEQ2FUN

BioLiP

PDB CCD ID: HOQ
Number of entries in BioLiP: 2
Chemical formula: C11 H19 N O5 S
InChI: InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1
InChIKey: MAATUKZAHQWKEG-LYFYHCNISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C
CACTVS 3.341CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O
CACTVS 3.341CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)C(C)(C)O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C
Name:(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
ZINC: ZINC000005963856
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).