BioLiP

PDB

BioLiP

PDB CCD ID:

798

Number of entries in BioLiP:

Chemical formula:

C22 H21 N O2 S

InChI:

InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1

InChIKey:

VUWFJUJWAWMRQN-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4
CACTVS 3.341	O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4
ACDLabs 10.04	O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4

Name:

{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

ChEMBL:

CHEMBL561639

DrugBank:

DB07237

ZINC:

ZINC000039257802

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).