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BioLiP

PDB CCD ID: KG3
Number of entries in BioLiP: 3
Chemical formula: C22 H22 N6 O2
InChI: InChI=1S/C22H22N6O2/c1-23-20(29)10-15-4-2-3-5-17(15)28-22(30)21-19(26-16-11-24-13-25-12-16)9-8-18(27-21)14-6-7-14/h2-5,8-9,11-14,26H,6-7,10H2,1H3,(H,23,29)(H,28,30)
InChIKey: XROCQBJCTPEKNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
ACDLabs 12.01O=C(Nc1ccccc1CC(=O)NC)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385CNC(=O)Cc1ccccc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
Name:6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-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)(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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