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BioLiP

PDB CCD ID: WXQ
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N5 O2
InChI: InChI=1S/C23H21N5O2/c1-4-18(29)27-16-9-5-15(6-10-16)21-19(14-7-11-17(30-3)12-8-14)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)
InChIKey: PVEZIQYTTJVILM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4
OpenEye OEToolkits 2.0.7Cn1c(c(c2c1ncnc2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C
Name:N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
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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