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BioLiP

PDB CCD ID: X3K
Number of entries in BioLiP: 2
Chemical formula: C16 H13 N3 O
InChI: InChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20)
InChIKey: JFALFLGHYNWCLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)c2ccnc3c2cc[nH]3
Name:N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide;
N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
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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