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BioLiP

PDB CCD ID: 0CP
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N2 O3
InChI: InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
InChIKey: LITNEAPWQHVPOK-FFSVYQOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC2CC3CCC2C3)C4CNC(=O)NC4
CACTVS 3.352
OpenEye OEToolkits 1.7.0		COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4
CACTVS 3.352COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
Name:5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
ChEMBL: CHEMBL1229569
ZINC: ZINC000003810794
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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