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BioLiP

PDB CCD ID: B02
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O
InChI: InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKey: STUBOTPNCNDBOA-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=CC(=O)N(C(=N4)N)C
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2ccc(cc2)C3CC3C4=CC(=O)N(C(=N4)N)C
CACTVS 3.370CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N
CACTVS 3.370CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4)N
ACDLabs 12.01O=C1C=C(N=C(N)N1C)C4CC4c3ccc(c2cccc(c2)C)cc3
Name:2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
ChEMBL: CHEMBL2169939
ZINC: ZINC000095553010
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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