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BioLiP

PDB CCD ID: 2YE
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c1-20(2)16(21)13-8-10(3-4-14(13)17)12-7-11-5-6-18-15(11)19-9-12/h3-9H,17H2,1-2H3,(H,18,19)
InChIKey: NYTIYMREXUPYRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2
CACTVS 3.385CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2
Name:2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
ChEMBL: CHEMBL5093381
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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