SEQ2FUN

BioLiP

PDB CCD ID: J8Z
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N O5 P S
InChI: InChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/p-2/t16-/m1/s1
InChIKey: VJUQXEZAYUVHJF-MRXNPFEDSA-L
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
ACDLabs 11.02[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3cccc(c3)C
OpenEye OEToolkits 1.7.0Cc1cccc(c1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
OpenEye OEToolkits 1.7.0Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
CACTVS 3.352Cc1cccc(C[CH](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
Name:(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl 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).