SEQ2FUN

BioLiP

PDB CCD ID: A1IFY
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N3 O5 P
InChI: InChI=1S/C19H26N3O5P/c1-12(2)9-17(28(24,25)26)19(23)22-15-10-20-18(21-11-15)14-5-7-16(8-6-14)27-13(3)4/h5-8,10-13,17H,9H2,1-4H3,(H,22,23)(H2,24,25,26)/t17-/m1/s1
InChIKey: JJVIBWXWISWCGX-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O
CACTVS 3.385CC(C)C[CH](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1cnc(nc1)c2ccc(cc2)OC(C)C)P(=O)(O)O
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc(cc2)OC(C)C)P(=O)(O)O
Name:[(2~{R})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
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).