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BioLiP

PDB CCD ID: QKY
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N3 O
InChI: InChI=1S/C18H25N3O/c1-21-16(22)18(20-17(21)19,15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H2,19,20)/t18-/m1/s1
InChIKey: MVFBZVZUDDWALG-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)[C@@](N=C1N)(CCC2CCCCC2)c3ccccc3
CACTVS 3.385CN1C(=N[C](CCC2CCCCC2)(C1=O)c3ccccc3)N
ACDLabs 12.01N1=C(N)N(C)C(=O)C1(c2ccccc2)CCC3CCCCC3
OpenEye OEToolkits 2.0.7CN1C(=O)C(N=C1N)(CCC2CCCCC2)c3ccccc3
CACTVS 3.385CN1C(=N[C@@](CCC2CCCCC2)(C1=O)c3ccccc3)N
Name:(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one
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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