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BioLiP

PDB CCD ID: OWW
Number of entries in BioLiP: 1
Chemical formula: C28 H26 F3 N3 O4
InChI: InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1
InChIKey: HQXPQGGUDYBGKG-CLOONOSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O
CACTVS 3.385C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
OpenEye OEToolkits 2.0.7CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O
CACTVS 3.385C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
Name:3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
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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