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BioLiP Library

PDB CCD ID: AWQ
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O4
InChI: InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKey: KJONRYZJTCYQHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O
CACTVS 3.385Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O
Name:3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
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)(download the PDF file).
  • 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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