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BioLiP

PDB CCD ID: 61U
Number of entries in BioLiP: 1
Chemical formula: C27 H31 F N6 O2
InChI: InChI=1S/C27H31FN6O2/c1-27(35,20-5-7-33(2)8-6-20)25-4-3-18-17-30-26(15-22(18)31-25)32-23-14-24(19(16-29)13-21(23)28)34-9-11-36-12-10-34/h3-4,13-15,17,20,35H,5-12H2,1-2H3,(H,30,32)/t27-/m1/s1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@](c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O
OpenEye OEToolkits 2.0.7CC(c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O
CACTVS 3.385CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
CACTVS 3.385CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
Name:5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile
ChEMBL: CHEMBL5080566
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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