BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKA

Number of entries in BioLiP:

Chemical formula:

C16 H14 N O5 P S

InChI:

InChI=1S/C16H14NO5PS/c18-12-7-3-2-6-11(12)16(23(20,21)22)17-15(19)14-9-10-5-1-4-8-13(10)24-14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1

InChIKey:

SRTGADYCBXYINQ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(s2)C(=O)N[C@H](c3ccccc3O)P(=O)(O)O
CACTVS 3.385	Oc1ccccc1[CH](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(s2)C(=O)NC(c3ccccc3O)P(=O)(O)O
CACTVS 3.385	Oc1ccccc1[C@@H](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O

Name:

[(S)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid;
((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid

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).