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BioLiP

PDB CCD ID: WSY
Number of entries in BioLiP: 1
Chemical formula: C7 H11 N3 O2
InChI: InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKey: ZEQPXXPPGJVSJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1(CCC(=O)O)c(C)nc(n1)C
CACTVS 3.385Cc1nn(CCC(O)=O)c(C)n1
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)CCC(=O)O)C
Name:3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
ZINC: ZINC000000818919
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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