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BioLiP

PDB CCD ID: 48B
Number of entries in BioLiP: 1
Chemical formula: C23 H17 Cl F N5 O2
InChI: InChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30)
InChIKey: ZYURNHOEBWWJHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1C(=O)Nc2ccc(cc2)Nc3nc(ncc3F)Nc4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2ccc(cc2)Nc3c(cnc(n3)Nc4ccc(cc4)O)F)Cl
CACTVS 3.341Oc1ccc(Nc2ncc(F)c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)cc1
Name:2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide
ChEMBL: CHEMBL523991
ZINC: ZINC000039280064
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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