SEQ2FUN

BioLiP

PDB CCD ID: A1CEV
Number of entries in BioLiP: 1
Chemical formula: C33 H30 Cl F3 N8 O6
InChI: InChI=1S/C33H30ClF3N8O6/c34-20-15-19(33(35,36)37)5-6-21(20)38-25(46)17-44-23-18-50-32(28(23)29(48)45-31(44)40-30(41-45)43-11-13-49-14-12-43)7-9-42(10-8-32)27(47)16-26-39-22-3-1-2-4-24(22)51-26/h1-6,15H,7-14,16-18H2,(H,38,46)
InChIKey: XWNDKRKKZLNIAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F
ACDLabs 14.52FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2COC23CCN(CC2)C(=O)Cc2nc3ccccc3o2)N2CCOCC2)c(Cl)c1
CACTVS 3.385FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1
Name:2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
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).