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BioLiP

PDB CCD ID: IYC
Number of entries in BioLiP: 3
Chemical formula: C20 H20 F N7 O2
InChI: InChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1
InChIKey: UUDPUQDMSHQSKH-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3nc1cc4)N)C
OpenEye OEToolkits 2.0.7CCN1Cc2c(ccc(c2C#N)F)O[C@H](CNC(=O)c3c(nn4c3nc1cc4)N)C
CACTVS 3.385CCN1Cc2c(O[C@@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
CACTVS 3.385CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
Name:Elzovantinib;
(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile;
TPX-0022
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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