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BioLiP

PDB CCD ID: ALP
Number of entries in BioLiP: 5
Chemical formula: C9 H15 N O5 S
InChI: InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1
InChIKey: NVIIKEPLEZSMNU-NGJCXOISSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)C(O)=O
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)C(O)=O
ACDLabs 10.04O=C(O)C(CO)C1SC(C(C(=O)O)N1)(C)C
Name:2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
ZINC: ZINC000005963858
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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