SEQ2FUN

BioLiP

PDB CCD ID: A1D9M
Number of entries in BioLiP: 4
Chemical formula: C22 H29 F N4 O4
InChI: InChI=1S/C22H29FN4O4/c1-3-16-13-27(22(31)24-20(16)29)12-15-5-6-19(23)18(11-15)21(30)26-9-8-25(4-2)17(14-26)7-10-28/h5-6,11,13,17,28H,3-4,7-10,12,14H2,1-2H3,(H,24,29,31)/t17-/m0/s1
InChIKey: LLSYINGLAVMEEM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=CN(C(=O)NC1=O)Cc2ccc(c(c2)C(=O)N3CCN([C@@H](C3)CCO)CC)F
OpenEye OEToolkits 2.0.7CCC1=CN(C(=O)NC1=O)Cc2ccc(c(c2)C(=O)N3CCN(C(C3)CCO)CC)F
CACTVS 3.385CCN1CCN(C[CH]1CCO)C(=O)c2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F
CACTVS 3.385CCN1CCN(C[C@H]1CCO)C(=O)c2cc(CN3C=C(CC)C(=O)NC3=O)ccc2F
Name:5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione
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).