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BioLiP

PDB CCD ID: 472
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N5 O
InChI: InChI=1S/C20H17N5O/c1-25-18(26)20(24-19(25)21,16-7-10-22-11-8-16)17-6-2-4-14(12-17)15-5-3-9-23-13-15/h2-13H,1H3,(H2,21,24)/t20-/m1/s1
InChIKey: AIKOTXHNUIYVMD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1C(=N[C](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N
ACDLabs 11.02O=C2N(C(=NC2(c1ccncc1)c4cccc(c3cccnc3)c4)N)C
CACTVS 3.352CN1C(=N[C@](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4
Name:(5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
ZINC: ZINC000034804867
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)(download the PDF file).
  • 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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