SEQ2FUN

BioLiP

PDB CCD ID: A1L2H
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N O6 P S
InChI: InChI=1S/C16H26NO6PS/c1-3-4-5-6-11-23-14-9-7-13(8-10-14)16(24(20,21)22)25-12-15(18)17(2)19/h7-10,16,19H,3-6,11-12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKey: MYKXVMXVVQHLFD-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCOc1ccc(cc1)[C@H](SCC(=O)N(C)O)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)C(P(=O)(O)O)SCC(=O)N(C)O
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)[C@@H](P(=O)(O)O)SCC(=O)N(C)O
CACTVS 3.385CCCCCCOc1ccc(cc1)[CH](SCC(=O)N(C)O)[P](O)(O)=O
Name:[(~{S})-(4-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]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).