BioLiP

PDB

BioLiP

PDB CCD ID:

2G4

Number of entries in BioLiP:

Chemical formula:

C15 H22 N O7 P

InChI:

InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1

InChIKey:

QQDXXPMQJXSLMC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC[CH](N[P](O)(=O)OCCCCc1ccccc1)C(O)=O
CACTVS 3.385	OC(=O)CC[C@H](N[P](O)(=O)OCCCCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CCCCOP(=O)(NC(CCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CCCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O
ACDLabs 12.01	O=C(O)C(NP(=O)(O)OCCCCc1ccccc1)CCC(=O)O

Name:

N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid

ChEMBL:

CHEMBL1207325

ZINC:

ZINC000028876381

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).