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BioLiP

PDB CCD ID: J3Y
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F N7 O2
InChI: InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKey: UYIANZRYPSGDFM-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
CACTVS 3.385C[CH](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)C(=O)N5CCOCC5
ACDLabs 12.01c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5
Name:[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
ChEMBL: CHEMBL4437605
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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