BioLiP

PDB

BioLiP

PDB CCD ID:

7V9

Number of entries in BioLiP:

Chemical formula:

C17 H26 N3 O8 P S

InChI:

InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1

InChIKey:

WOIGSQAUIGDQKV-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1cccnc1)O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)c1cccnc1)O

Name:

~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate

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).