SEQ2FUN

BioLiP

PDB CCD ID: O6U
Number of entries in BioLiP: 1
Chemical formula: C27 H41 F2 N5 O
InChI: InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[CH](N[CH]1CCc2cc(F)cc(F)c2C1)C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCc3cc(cc(c3C2)F)F
OpenEye OEToolkits 2.0.7CCCC(C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)NC2CCc3cc(cc(c3C2)F)F
CACTVS 3.385CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C
Name:Nirogacestat
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).