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BioLiP

PDB CCD ID: ESQ
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl N5 O3
InChI: InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
InChIKey: GWFKQIHFNOHJAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5
CACTVS 3.385Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
Name:6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
ChEMBL: CHEMBL4213926
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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