BioLiP

PDB

BioLiP

PDB CCD ID:

SXD

Number of entries in BioLiP:

Chemical formula:

C17 H31 N2 O9 P S

InChI:

InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1

InChIKey:

SGRFVRXXQNAKSR-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 10.04	O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.341	CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

Name:

N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

ZINC:

ZINC000058660871

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).