BioLiP

PDB

BioLiP

PDB CCD ID:

BT2

Number of entries in BioLiP:

Chemical formula:

C33 H38 N2 O2 S

InChI:

InChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2

InChIKey:

MBVYSLWWSSHIRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2
ACDLabs 10.04	O(c1ccc(cc1)Cc2c5ccccc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6

Name:

3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE

ChEMBL:

CHEMBL77366

ZINC:

ZINC000003870909

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).