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BioLiP

PDB CCD ID: 57W
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N6 O
InChI: InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)
InChIKey: FRDSIJNIQUPVHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1cn(c2c1ncc(c2)c3cccnc3)c4ccccn4
CACTVS 3.385CCNC(=O)Nc1cn(c2ccccn2)c3cc(cnc13)c4cccnc4
ACDLabs 12.01O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4
Name:1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
ChEMBL: CHEMBL3736222
ZINC: ZINC000263620434
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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