SEQ2FUN

BioLiP

PDB CCD ID: A1JL2
Number of entries in BioLiP: 2
Chemical formula: C24 H28 F3 N3 O3
InChI: InChI=1S/C24H28F3N3O3/c1-3-22(31)30(18-11-13-19(14-12-18)33-24(25,26)27)15(2)16-7-9-17(10-8-16)29-23(32)20-5-4-6-21(20)28/h7-15,20-21H,3-6,28H2,1-2H3,(H,29,32)/t15-,20-,21-/m1/s1
InChIKey: HEJXNOPCFGXXDM-IPHXSNPTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC(F)(F)F)[C@H](C)c2ccc(cc2)NC(=O)[C@@H]3CCC[C@H]3N
CACTVS 3.385CCC(=O)N([CH](C)c1ccc(NC(=O)[CH]2CCC[CH]2N)cc1)c3ccc(OC(F)(F)F)cc3
CACTVS 3.385CCC(=O)N([C@H](C)c1ccc(NC(=O)[C@@H]2CCC[C@H]2N)cc1)c3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC(F)(F)F)C(C)c2ccc(cc2)NC(=O)C3CCCC3N
Name:(1~{R},2~{R})-2-azanyl-~{N}-[4-[(1~{R})-1-[propanoyl-[4-(trifluoromethyloxy)phenyl]amino]ethyl]phenyl]cyclopentane-1-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).