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BioLiP

PDB CCD ID: IB4
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N8 O3
InChI: InChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)
InChIKey: QMSQGAWLNUHRFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
Name:6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
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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