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BioLiP

PDB CCD ID: 0BG
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N6 O
InChI: InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)
InChIKey: IALQDQHYKWZILI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2
CACTVS 3.385CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
Name:N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
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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