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BioLiP

PDB CCD ID: C9E
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N2 O2
InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)
InChIKey: CKCBQXQNAUHBDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccnc2c1cc[nH]2
CACTVS 3.385CCOC(=O)c1ccnc2[nH]ccc12
Name:Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
ChEMBL: CHEMBL4087054
ZINC: ZINC000071789022
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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