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BioLiP

PDB CCD ID: 6HF
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N7 O2
InChI: InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
InChIKey: LPJIGUIJJBQRTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5
Name:N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide;
CPT-1691;
N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBL: CHEMBL3885166
ZINC: ZINC000584904738
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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