BioLiP

PDB

BioLiP

PDB CCD ID:

5HR

Number of entries in BioLiP:

Chemical formula:

C9 H15 N2 O3 P

InChI:

InChI=1S/C9H15N2O3P/c10-9(15(12,13)14)7-11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2,(H2,12,13,14)/t9-/m1/s1

InChIKey:

TYSJLDXCWVWYDI-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CNCc1ccccc1)[P](O)(O)=O
ACDLabs 12.01	N(Cc1ccccc1)CC(P(=O)(O)O)N
CACTVS 3.385	N[C@@H](CNCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNC[C@H](N)P(=O)(O)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNCC(N)P(=O)(O)O

Name:

[(1R)-1-amino-2-(benzylamino)ethyl]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).