SEQ2FUN

BioLiP

PDB CCD ID: 3UB
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N O5 P
InChI: InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKey: DRLKMEFBZYZZJV-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)OP(=O)(C(C)NC(=O)OCc1ccccc1)O
CACTVS 3.370CC(C)O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1
ACDLabs 12.01O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C
OpenEye OEToolkits 1.7.2C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)OC(C)C
CACTVS 3.370CC(C)O[P](O)(=O)[CH](C)NC(=O)OCc1ccccc1
Name:propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
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).