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BioLiP

PDB CCD ID: U8J
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N7 O
InChI: InChI=1S/C20H21N7O/c1-3-10-27-12-14(11-23-27)17-16-8-9-22-18(16)26-20(25-17)24-15-6-4-13(5-7-15)19(28)21-2/h4-9,11-12H,3,10H2,1-2H3,(H,21,28)(H2,22,24,25,26)
InChIKey: FLBLXKNWKAGVEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(=O)NC)cc1)Nc2nc(c3c(n2)ncc3)c4cn(CCC)nc4
CACTVS 3.385CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C(=O)NC)nc4[nH]ccc24
OpenEye OEToolkits 2.0.7CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C(=O)NC
Name:N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
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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