SEQ2FUN

BioLiP

PDB CCD ID: L76
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F7 N5 O2
InChI: InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1
InChIKey: USRYEHHMJIRICK-ZNZBMKLDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN(C)C)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F
CACTVS 3.385C[CH](O[CH]1OCCN(Cc2nn[nH]c2CN(C)C)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F
ACDLabs 12.01Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4
Name:1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
ChEMBL: CHEMBL4303434
ZINC: ZINC000027440858
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).