BioLiP

PDB

BioLiP

PDB CCD ID:

BEY

Number of entries in BioLiP:

Chemical formula:

C19 H24 N O4 P

InChI:

InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

InChIKey:

QELOIXSGJMIHBZ-MSOLQXFVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@H](CCc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc2)C(=O)O)O
CACTVS 3.341	N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
ACDLabs 10.04	O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(=O)O)O

Name:

(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid

ChEMBL:

CHEMBL393949

DrugBank:

DB07448

ZINC:

ZINC000013522020

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).