BioLiP

PDB

BioLiP

PDB CCD ID:

J9Z

Number of entries in BioLiP:

Chemical formula:

C18 H16 N O5 P S

InChI:

InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/p-2/t15-/m1/s1

InChIKey:

SXNKHSLGMRZBAC-OAHLLOKOSA-L

SMILES:

Software	SMILES
CACTVS 3.352	[O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
CACTVS 3.352	[O-][P]([O-])(=O)OC[C@@H](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
ACDLabs 11.02	[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3ccccc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2

Name:

(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate

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).