SEQ2FUN

BioLiP

PDB CCD ID: ZSB
Number of entries in BioLiP: 3
Chemical formula: C23 H24 N8 O3
InChI: InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1
InChIKey: BWINBHTTZLVXGT-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CCC3OC)NC4=CC=CN(C4=O)c5ccccn5
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)N[C@@H]3CC[C@H]3OC)NC4=CC=CN(C4=O)c5ccccn5
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[C@@H]5CC[C@H]5OC
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[CH]5CC[CH]5OC
ACDLabs 12.01COC1CCC1NC(=O)c1cnn2c(cc(nc12)NC1=CC=CN(c2ccccn2)C1=O)NC
Name:(8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide;
TAK-279
ChEMBL: CHEMBL5314423
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).