SEQ2FUN

BioLiP

PDB CCD ID: U9K
Number of entries in BioLiP: 1
Chemical formula: C20 H30 F N4 O4 P
InChI: InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1
InChIKey: ZBWZIBATIOSFOY-FQEVSTJZSA-P
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C@@](CCCC[NH3+])(C3)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O)O)O)F
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O)([C@](C3)(CCCC[NH3+])C(=O)O)O)F
CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC[NH3+])(C3)C(O)=O
Name:(1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium
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).