BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8V

Number of entries in BioLiP:

Chemical formula:

C16 H18 N O5 P S

InChI:

InChI=1S/C16H18NO5PS/c18-13-8-4-3-7-12(13)16(23(20,21)22)17-15(19)14-11-6-2-1-5-10(11)9-24-14/h3-4,7-9,16,18H,1-2,5-6H2,(H,17,19)(H2,20,21,22)/t16-/m1/s1

InChIKey:

GVRVEIKDVOURDB-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@H](NC(=O)c2c3c(cs2)CCCC3)P(=O)(O)O)O
CACTVS 3.385	Oc1ccccc1[C@H](NC(=O)c2scc3CCCCc23)[P](O)(O)=O
CACTVS 3.385	Oc1ccccc1[CH](NC(=O)c2scc3CCCCc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(NC(=O)c2c3c(cs2)CCCC3)P(=O)(O)O)O

Name:

[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)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).