BioLiP

PDB

BioLiP

PDB CCD ID:

A1EE0

Number of entries in BioLiP:

Chemical formula:

C14 H25 N2 O9 P S

InChI:

InChI=1S/C14H25N2O9PS/c1-14(2,8-25-26(23)24)12(21)13(22)16-4-3-9(17)15-5-6-27-11(20)7-10(18)19/h12,21,23-24H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)/t12-/m0/s1

InChIKey:

QBXXTHJPCPJSKA-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(COP(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
CACTVS 3.385	CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O

Name:

3-[2-[3-[[(2R)-4-bis(oxidanyl)phosphanyloxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanylidene-propanoic 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).