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BioLiP

PDB CCD ID: ZRT
Number of entries in BioLiP: 3
Chemical formula: C30 H36 N8 O3
InChI: InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
InChIKey: JCMFJBUWEYTTAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(c(cc1N2CCOCC2)OC)Nc3nccc(n3)n4cc(c(n4)c5ccccc5)CN(C)C
ACDLabs 12.01CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
CACTVS 3.385CCC(=O)Nc1cc(Nc2nccc(n2)n3cc(CN(C)C)c(n3)c4ccccc4)c(OC)cc1N5CCOCC5
Name:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide;
lazertinib, bound form
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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