BioLiP

PDB

BioLiP

PDB CCD ID:

9Z3

Number of entries in BioLiP:

Chemical formula:

C12 H23 N2 O9 P S

InChI:

InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

InChIKey:

XQYALQVLCNHCFT-CBAPKCEASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC(C(O)=O)CS
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CS)C(O)=O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O

Name:

N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine

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).