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BioLiP

PDB CCD ID: RQZ
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O2
InChI: InChI=1S/C17H16N4O2/c1-2-15(22)21-12-5-3-4-10(6-12)14-9-20-17-13(14)7-11(8-19-17)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H,19,20)(H,21,22)
InChIKey: GDAPVGRIYBMGOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)c2c[nH]c3c2cc(cn3)C(=O)N
Name:3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
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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