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BioLiP

PDB CCD ID: X45
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N4 O2
InChI: InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1
InChIKey: TWVGNKMRZLBNOD-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
ACDLabs 11.02O=C2N(C(=NC2(c1cc(c(OC)cc1)C)c4cccc(c3cccnc3)c4)N)C
Name:(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
ChEMBL: CHEMBL1236759
ZINC: ZINC000045245214
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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