BioLiP

PDB

BioLiP

PDB CCD ID:

O4P

Number of entries in BioLiP:

Chemical formula:

C23 H22 N2 O3 S

InChI:

InChI=1S/C23H22N2O3S/c1-25(22(26)15-28-20-11-6-5-10-19(20)27-2)23(21-12-7-13-29-21)17-14-24-18-9-4-3-8-16(17)18/h3-14,23-24H,15H2,1-2H3/t23-/m1/s1

InChIKey:

UMXDHOYRZISANE-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1OCC(=O)N(C)[CH](c2sccc2)c3c[nH]c4ccccc34
CACTVS 3.385	COc1ccccc1OCC(=O)N(C)[C@@H](c2sccc2)c3c[nH]c4ccccc34
ACDLabs 12.01	c1(cnc2ccccc12)C(N(C)C(COc3ccccc3OC)=O)c4cccs4
OpenEye OEToolkits 2.0.7	CN(C(c1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4OC
OpenEye OEToolkits 2.0.7	CN([C@@H](c1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4OC

Name:

N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide

ZINC:

ZINC000015835555

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).