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BioLiP

PDB CCD ID: 0B3
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O
InChI: InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m1/s1
InChIKey: NHJCZSSEYRWDOJ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2
ACDLabs 12.01O=C2N(C(=NC(CCc1ccccc1)(C2)C)N)C
CACTVS 3.370CN1C(=O)C[C](C)(CCc2ccccc2)N=C1N
CACTVS 3.370CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
OpenEye OEToolkits 1.7.6CC1(CC(=O)N(C(=N1)N)C)CCc2ccccc2
Name:(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one
ChEMBL: CHEMBL3040447
ZINC: ZINC000028827218
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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