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BioLiP

PDB CCD ID: 0MO
Number of entries in BioLiP: 3
Chemical formula: C15 H22 N2 O3
InChI: InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC
CACTVS 3.352CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
ACDLabs 11.02O=C1NCC(N1)Cc2cc(OCCCC)c(OC)cc2
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)CC2CNC(=O)N2
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2
Name:(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one;
4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
ChEMBL: CHEMBL1229585
DrugBank: DB06842
ZINC: ZINC000002011308
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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