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BioLiP

PDB CCD ID: QIW
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N4 O2
InChI: InChI=1S/C15H16N4O2/c1-4-9-6-16-14-11(9)5-10(7-17-14)13-12(15(20)21)8(2)18-19(13)3/h5-7H,4H2,1-3H3,(H,16,17)(H,20,21)
InChIKey: CJCWGFRSMPSRDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O
ACDLabs 12.01OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1C
Name:(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic 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).
  • 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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