BioLiP

PDB

BioLiP

PDB CCD ID:

BT1

Number of entries in BioLiP:

Chemical formula:

C32 H35 N3 O3 S

InChI:

InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2

InChIKey:

ZWXFJUPNUWRODU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6ccc(OCCN5CCCC5)nc6
CACTVS 3.341	O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6

Name:

{2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE

ChEMBL:

CHEMBL82285

ZINC:

ZINC000003875331

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).