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BioLiP Library

PDB CCD ID: 8YE
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N4 O3
InChI: InChI=1S/C14H16N4O3/c1-2-3-11-6-12(16-21-11)14(20)17-8-10-7-15-18(4-5-19)13(10)9-17/h6-9,19H,2-5H2,1H3
InChIKey: NYKTWGKCNASWSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2
OpenEye OEToolkits 2.0.6CCCc1cc(no1)C(=O)n2cc3cnn(c3c2)CCO
Name:[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
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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