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BioLiP

PDB CCD ID: EU2
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N4 O2
InChI: InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
InChIKey: GIZKBEAJKWOWLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)NC2
CACTVS 3.385Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3
Name:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
ChEMBL: CHEMBL4204392
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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