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BioLiP

PDB CCD ID: IJ7
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N6 O2
InChI: InChI=1S/C21H18N6O2/c28-20-16-7-14(4-3-13(16)8-24-20)26-21(29)19-18(25-15-9-22-11-23-10-15)6-5-17(27-19)12-1-2-12/h3-7,9-12,25H,1-2,8H2,(H,24,28)(H,26,29)
InChIKey: IDHJZGWRFDFBHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5)cc12
ACDLabs 12.01O=C(Nc1cc2C(=O)NCc2cc1)c1nc(ccc1Nc1cncnc1)C1CC1
OpenEye OEToolkits 2.0.7c1cc2c(cc1NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5)C(=O)NC2
Name:6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
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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