BioLiP

PDB

BioLiP

PDB CCD ID:

6W3

Number of entries in BioLiP:

Chemical formula:

C27 H29 N3 O3 S

InChI:

InChI=1S/C27H29N3O3S/c1-29-14-11-22(12-15-29)33-21-9-7-20(8-10-21)32-18-19-5-3-4-6-23(19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,28,31)

InChIKey:

NAKRWHICVCPKFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC5CCN(CC5)C
CACTVS 3.385	CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2

Name:

4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

ChEMBL:

CHEMBL4068323

ZINC:

ZINC000584905094

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).