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BioLiP Library

PDB CCD ID: BX2
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N6 O
InChI: InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1
InChIKey: QQPRKWVAAAEILV-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
ACDLabs 11.02O=C2N(C(=NC2(c1cc(nc(c1)CC)CC)c4cccc(c3cncnc3)c4)N)C
OpenEye OEToolkits 1.7.0CCc1cc(cc(n1)CC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.0CCc1cc(cc(n1)CC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
CACTVS 3.352CCc1cc(cc(CC)n1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
Name:(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
ChEMBL: CHEMBL590730
ZINC: ZINC000038798476
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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