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BioLiP

PDB CCD ID: 9WE
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N6 O
InChI: InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)
InChIKey: GHIMGULMAMLLAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC(=O)NC2CCN(CC2)c3ncccn3
Name:1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
ZINC: ZINC000044946396
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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