SEQ2FUN

BioLiP

PDB CCD ID: I80
Number of entries in BioLiP: 1
Chemical formula: C24 H30 F3 N3 O6
InChI: InChI=1S/C24H30F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,13-14,17,19-20,31H,7-12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
InChIKey: OINAVIUBZFOBLX-VMBFOHBNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)COc3ccc(cc3)OC(F)(F)F)C(=O)NC(CC4CCNC4=O)CO)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3)OC(F)(F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(OC(F)(F)F)cc1
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4
Name:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
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).