BioLiP

PDB

BioLiP

PDB CCD ID:

XP8

Number of entries in BioLiP:

Chemical formula:

C12 H24 N O7 P S

InChI:

InChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1

InChIKey:

WKMFNKCCBNAWBN-KOLCDFICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370	C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCS)C(O)=O
ACDLabs 12.01	O=C(O)C(NC(=O)CCCCCCCS)C(OP(=O)(O)O)C
OpenEye OEToolkits 1.7.0	CC(C(C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
CACTVS 3.370	C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O

Name:

O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine

ZINC:

ZINC000058649916

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).