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BioLiP

PDB CCD ID: 6XH
Number of entries in BioLiP: 2
Chemical formula: C22 H25 F N6 O2
InChI: InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKey: NKOJNOBJGYTLLZ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
Name:1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
ChEMBL: CHEMBL3897393
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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