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BioLiP

PDB CCD ID: 0B4
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O
InChI: InChI=1S/C15H19N3O/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17)/t11-,12+,15-/m0/s1
InChIKey: YBXYDJCRBQOXMI-ZOWXZIJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c3ccccc3
OpenEye OEToolkits 1.7.6CC1(CC(=O)N(C(=N1)N)C)C2CC2c3ccccc3
CACTVS 3.385CN1C(=O)C[C](C)(N=C1N)[CH]2C[CH]2c3ccccc3
CACTVS 3.385CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C[C@H]2c3ccccc3
ACDLabs 12.01O=C3N(C(=NC(C2CC2c1ccccc1)(C3)C)N)C
Name:(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one
ChEMBL: CHEMBL3040534
ZINC: ZINC000095920555
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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