BioLiP

PDB

BioLiP

PDB CCD ID:

TBL

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O5 S

InChI:

InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

InChIKey:

XTCIPBHRVYICGT-SSDOTTSWSA-N

SMILES:

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

Name:

N-[(4-methoxyphenyl)sulfonyl]-D-alanine;
(R)-2-(4-methoxyphenylsulfonamido)propanoic acid

DrugBank:

DB08599

ZINC:

ZINC000000091137

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).