SEQ2FUN

BioLiP

PDB CCD ID: KU7
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F N4 O6
InChI: InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
InChIKey: JUQCRNPUGAGYNP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
ACDLabs 12.01C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)O
Name:2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
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).