SEQ2FUN

BioLiP

PDB CCD ID: XDQ
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl2 F3 N4 O4
InChI: InChI=1S/C21H21Cl2F3N4O4/c1-20(13-10-27-12-28-11-13,19(32)29-14-6-8-33-9-7-14)30(18(31)17(22)24)15-2-4-16(5-3-15)34-21(23,25)26/h2-5,10-12,14,17H,6-9H2,1H3,(H,29,32)/t17-,20-/m1/s1
InChIKey: YWLKYOUHSKWUGZ-YLJYHZDGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C(=O)C(F)Cl
OpenEye OEToolkits 2.0.7C[C@@](c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C(=O)C(F)Cl
CACTVS 3.385C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3
CACTVS 3.385C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3
Name:(2~{R})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{N}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide
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).