SEQ2FUN

BioLiP

PDB CCD ID: A1CAR
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F3 N4 O
InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)12-5-13(6-12)24-10-14(7-22)25(17(24)26)16-9-23-8-11-3-1-2-4-15(11)16/h1-4,7-9,12-14,22H,5-6,10H2/b22-7+/t12-,13+,14-/m0/s1
InChIKey: ISNXQKFWVOXWSE-IDEFASCNSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52FC(F)(F)C1CC(C1)N1CC(C=N)N(C1=O)c1cncc2ccccc21
CACTVS 3.385FC(F)(F)[CH]1C[CH](C1)N2C[CH](C=N)N(C2=O)c3cncc4ccccc34
CACTVS 3.385FC(F)(F)[C@@H]1C[C@H](C1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)cncc2N3C(CN(C3=O)C4CC(C4)C(F)(F)F)C=N
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)cncc2N3[C@H](CN(C3=O)C4CC(C4)C(F)(F)F)C=N
Name:(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3R)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one;
NVP-BQO801, bound form
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).