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BioLiP

PDB CCD ID: 6H4
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl N6 O2
InChI: InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKey: WOQNVLPDIGPVKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
ACDLabs 12.01c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(\C=C)=O)n4
Name:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBL: CHEMBL3884960
ZINC: ZINC000584904905
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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