BioLiP

PDB

BioLiP

PDB CCD ID:

RLY

Number of entries in BioLiP:

Chemical formula:

C23 H30 N2 O5 S

InChI:

InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1

InChIKey:

CZOWHOAXNNGART-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C
OpenEye OEToolkits 2.0.7	CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C
ACDLabs 12.01	c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3

Name:

N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide

ChEMBL:

CHEMBL4777253

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).