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BioLiP

PDB CCD ID: 471
Number of entries in BioLiP: 4
Chemical formula: C35 H36 F3 N3 O4
InChI: InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1
InChIKey: TYEFSRMOUXWTDN-DYQICHDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)NC[C@H](Cc1ccc(cc1)OCCc2c(oc(n2)c3ccccc3)C)N/C(=C\C(=O)c4ccc(cc4)C(F)(F)F)/C
CACTVS 3.341CCC(=O)NC[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)NC(C)=CC(=O)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.5.0CCC(=O)NCC(Cc1ccc(cc1)OCCc2c(oc(n2)c3ccccc3)C)NC(=CC(=O)c4ccc(cc4)C(F)(F)F)C
ACDLabs 10.04FC(F)(F)c1ccc(cc1)C(=O)\C=C(/NC(CNC(=O)CC)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4)C
CACTVS 3.341CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(C)=C/C(=O)c4ccc(cc4)C(F)(F)F
Name:N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
ChEMBL: CHEMBL500272
ZINC: ZINC000017654911
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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