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BioLiP

PDB CCD ID: CQ3
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N5 O2
InChI: InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
InChIKey: JZDAKZQIQGCCGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl
Name:N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
ChEMBL: CHEMBL3590119
ZINC: ZINC000263620632
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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