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BioLiP

PDB CCD ID: KR9
Number of entries in BioLiP: 1
Chemical formula: C29 H24 F3 N5 O4
InChI: InChI=1S/C29H24F3N5O4/c1-33-27(38)24(11-17-14-35-22-6-4-3-5-19(17)22)37-28(39)23-9-7-16-13-34-15-21(26(16)36-23)20-12-18(41-29(30,31)32)8-10-25(20)40-2/h3-10,12-15,24,35H,11H2,1-2H3,(H,33,38)(H,37,39)/t24-/m0/s1
InChIKey: HXNJLYFKGOKJJR-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3ccc4cncc(c4n3)c5cc(ccc5OC)OC(F)(F)F
CACTVS 3.385CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F)(F)F)ccc5OC)c4n3
OpenEye OEToolkits 2.0.7CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c3ccc4cncc(c4n3)c5cc(ccc5OC)OC(F)(F)F
CACTVS 3.385CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F)(F)F)ccc5OC)c4n3
Name:~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide
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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