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BioLiP

PDB CCD ID: O40
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F3 N3 O5
InChI: InChI=1S/C23H24F3N3O5/c1-3-5-16-18(11-10-17-19(16)34-28-20(17)23(24,25)26)33-13-4-12-29(2)22(32)27-15-8-6-14(7-9-15)21(30)31/h6-11H,3-5,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKey: JBWDFALEPSJCLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)Nc3ccc(cc3)C(=O)O
CACTVS 3.352CCCc1c(OCCCN(C)C(=O)Nc2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F
ACDLabs 11.02O=C(O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(F)(F)F)c3CCC
Name:4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
ZINC: ZINC000035872781
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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