BioLiP

PDB

BioLiP

PDB CCD ID:

SXM

Number of entries in BioLiP:

Chemical formula:

C14 H25 N2 O10 P S

InChI:

InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1

InChIKey:

RNFWAFOKCVKQGB-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O
CACTVS 3.352	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 1.7.0	CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
CACTVS 3.352	CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 1.7.0	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O

Name:

3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid;
THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER

ZINC:

ZINC000058660925

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).