BioLiP

PDB

BioLiP

PDB CCD ID:

2GR

Number of entries in BioLiP:

Chemical formula:

C14 H19 N2 O8 P

InChI:

InChI=1S/C14H19N2O8P/c17-12(18)7-6-11(14(20)21)16-25(22,23)24-9-8-15-13(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1

InChIKey:

BBHOFRAKRKNSKD-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC[CH](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)NCCOP(=O)(NC(CCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)NCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O
CACTVS 3.385	OC(=O)CC[C@H](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O
ACDLabs 12.01	O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1

Name:

N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid

ChEMBL:

CHEMBL1207371

ZINC:

ZINC000028876147

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).