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BioLiP

PDB CCD ID: W3N
Number of entries in BioLiP: 2
Chemical formula: C22 H18 N6 O2
InChI: InChI=1S/C22H18N6O2/c1-13(14-4-2-5-15(8-14)19-10-23-12-24-19)28-11-18(21(29)26-22(28)30)17-7-3-6-16-9-25-27-20(16)17/h2-13H,1H3,(H,23,24)(H,25,27)(H,26,29,30)/t13-/m0/s1
InChIKey: RGEIAXNRJWEHFV-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4cccc(c4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5
CACTVS 3.385C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4cccc(c4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc(c1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5
Name:1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione
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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