SEQ2FUN

BioLiP

PDB CCD ID: P0D
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O7 P2
InChI: InChI=1S/C12H19NO7P2/c1-9(13)21(16,20-22(17,18)19)8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H2,17,18,19)/t9-,11-,21+/m1/s1
InChIKey: KXASHFLSUHEZCK-UODZXCQVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(N)P(=O)(CC(Cc1ccccc1)C(=O)O)OP(=O)(O)O
CACTVS 3.370C[CH](N)[P](=O)(C[CH](Cc1ccccc1)C(O)=O)O[P](O)(O)=O
CACTVS 3.370C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(O)=O)O[P](O)(O)=O
ACDLabs 12.01O=C(O)C(CP(=O)(OP(=O)(O)O)C(N)C)Cc1ccccc1
OpenEye OEToolkits 1.7.6C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(=O)O)OP(=O)(O)O
Name:(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid
ZINC: ZINC000098209279
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).