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BioLiP

PDB CCD ID: 6K2
Number of entries in BioLiP: 1
Chemical formula: C24 H20 N6 O2
InChI: InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31)
InChIKey: ZJYCGJNMKTVBQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N
ACDLabs 12.01c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4
Name:2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
ChEMBL: CHEMBL3661466
ZINC: ZINC000169707642
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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