BioLiP

PDB

BioLiP

PDB CCD ID:

P2S

Number of entries in BioLiP:

Chemical formula:

C9 H19 N2 O8 P S

InChI:

InChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1

InChIKey:

LVBQTRQMXKDEFG-CRRUPIIHSA-N

SMILES:

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

Name:

(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID;
N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID

ZINC:

ZINC000033821454

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).