SEQ2FUN

BioLiP

PDB CCD ID: S23
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N2 O5 P
InChI: InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1
InChIKey: MMWNOZXGYRPSCJ-LZQZEXGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](N)[P@@](=O)(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)O
CACTVS 3.341C[CH](N)[P](O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(O)=O
ACDLabs 10.04O=P(O)(C(N)C)CC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0CC(N)P(=O)(CC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)O)O
CACTVS 3.341C[C@H](N)[P@@](O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
Name:N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
ChEMBL: CHEMBL1235787
DrugBank: DB08506
ZINC: ZINC000013807005
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).