BioLiP

PDB

BioLiP

PDB CCD ID:

EIN

Number of entries in BioLiP:

Chemical formula:

C17 H22 N O6 P S

InChI:

InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1

InChIKey:

BZVYQWLRCHLAGK-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
ACDLabs 10.04	O=P(O)(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
CACTVS 3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C)C)[P](O)(O)=O
CACTVS 3.341	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O

Name:

(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

ChEMBL:

CHEMBL382201

DrugBank:

DB07713

ZINC:

ZINC000013680269

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).