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BioLiP Library

PDB CCD ID: B00
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N3 O
InChI: InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1
InChIKey: VTVXXFGROBMFAL-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)C2CC2c3ccccc3
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3
CACTVS 3.370CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N
ACDLabs 12.01O=C1C=C(N=C(N)N1C)C3CC3c2ccccc2
Name:2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
ChEMBL: CHEMBL2169926
ZINC: ZINC000095553844
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)(download the PDF file).
  • 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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