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BioLiP

PDB CCD ID: NZF
Number of entries in BioLiP: 1
Chemical formula: C27 H30 F3 N5 O5
InChI: InChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-10-9-23(34-26)35-11-5-7-18(16-35)25(36)32-15-17-6-4-8-20(12-17)40-27(28,29)30/h4,6,8-10,12-14,18H,5,7,11,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1
InChIKey: LDRVTAIULYJYRP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
Name:(3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
ChEMBL: CHEMBL2023556
ZINC: ZINC000072318204
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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