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BioLiP

PDB CCD ID: 9IH
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl F2 N5 O2
InChI: InChI=1S/C22H18ClF2N5O2/c1-30-16-5-4-12(28-15-6-7-27-20(23)14(15)9-26)8-13(16)17-18(21(30)31)32-10-22(24,25)19(29-17)11-2-3-11/h4-8,11,19,29H,2-3,10H2,1H3,(H,27,28)/t19-/m0/s1
InChIKey: NDXNRYJTYFEIAB-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
CACTVS 3.385CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl
Name:2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL5184251
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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