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BioLiP

PDB CCD ID: F67
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O
InChI: InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1
InChIKey: OWEDOBFUVPKBNA-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1c2cc(ccc2C(=O)N1)Nc3ccncn3
CACTVS 3.385C[CH]1NC(=O)c2ccc(Nc3ccncn3)cc12
ACDLabs 12.01O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3
CACTVS 3.385C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12
OpenEye OEToolkits 2.0.6CC1c2cc(ccc2C(=O)N1)Nc3ccncn3
Name:(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one
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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