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BioLiP

PDB CCD ID: Y2D
Number of entries in BioLiP: 2
Chemical formula: C22 H20 F3 N5 O2
InChI: InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1
InChIKey: AZGCPBIUNCLWPF-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4
OpenEye OEToolkits 2.0.7C=CC(=O)N1C[C@H]([C@@H](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4cccnc4
CACTVS 3.385FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1
ACDLabs 12.01c1cc(C(F)(F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c4cccnc4
CACTVS 3.385FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1
Name:1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one;
1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
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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