BioLiP

PDB

BioLiP

PDB CCD ID:

AS9

Number of entries in BioLiP:

Chemical formula:

C5 H10 N O6 P

InChI:

InChI=1S/C5H10NO6P/c1-13(11,12)6-3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,6,11,12)/t3-/m0/s1

InChIKey:

GKKRPYJQMIDFSC-VKHMYHEASA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[P](O)(=O)N[CH](CC(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(NP(=O)(O)C)CC(=O)O
CACTVS 3.341	C[P@](O)(=O)N[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CP(=O)(NC(CC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O

Name:

N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID;
N-PHOSPHONOMETHYL-L-ASPARTIC ACID;
(2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID

ZINC:

ZINC000058631951

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).