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BioLiP

PDB CCD ID: WBL
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N3 O2 S2
InChI: InChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10)/t5-/m0/s1
InChIKey: PXHOAHBFHLENRB-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nnc(SC(C)C(=O)OCCC)s1
OpenEye OEToolkits 2.0.7CCCOC(=O)C(C)Sc1nnc(s1)N
CACTVS 3.385CCCOC(=O)[C@H](C)Sc1sc(N)nn1
CACTVS 3.385CCCOC(=O)[CH](C)Sc1sc(N)nn1
OpenEye OEToolkits 2.0.7CCCOC(=O)[C@H](C)Sc1nnc(s1)N
Name:propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
ZINC: ZINC000040939770
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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