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BioLiP

PDB CCD ID: U9P
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N8 O2
InChI: InChI=1S/C23H26N8O2/c1-14(2)30-6-4-20(29-30)19-12-31-22(28-21(19)27-17-5-7-33-13-17)18(11-26-31)15-8-16(10-25-9-15)23(32)24-3/h4,6,8-12,14,17H,5,7,13H2,1-3H3,(H,24,32)(H,27,28)/t17-/m0/s1
InChIKey: XGJBIMKIGAOMPJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4)nc23)c5ccn(n5)C(C)C
ACDLabs 12.01CC(C)n1ccc(n1)c1cn2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC
CACTVS 3.385CNC(=O)c1cncc(c1)c2cnn3cc(c(N[CH]4CCOC4)nc23)c5ccn(n5)C(C)C
OpenEye OEToolkits 2.0.7CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2NC5CCOC5
OpenEye OEToolkits 2.0.7CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2N[C@H]5CCOC5
Name:(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
ChEMBL: CHEMBL5221518
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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