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BioLiP

PDB CCD ID: C27
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O2
InChI: InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
InChIKey: VDFBMQAUECXNKR-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3N(C(=NC(CCc2cccc(c1cccc(OC)c1)c2)(C3)C)N)C
CACTVS 3.341COc1cccc(c1)c2cccc(CC[C]3(C)CC(=O)N(C)C(=N3)N)c2
OpenEye OEToolkits 1.5.0C[C@]1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc(c3)OC
CACTVS 3.341COc1cccc(c1)c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2
OpenEye OEToolkits 1.5.0CC1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc(c3)OC
Name:(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
ChEMBL: CHEMBL239857
DrugBank: DB07519
ZINC: ZINC000011536247
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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