BioLiP

PDB

BioLiP

PDB CCD ID:

WH2

Number of entries in BioLiP:

Chemical formula:

C22 H30 N2 O2 S

InChI:

InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1

InChIKey:

DMNOVGJWPASQDL-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn4
OpenEye OEToolkits 2.0.7	COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4
ACDLabs 12.01	COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1ccccn1
OpenEye OEToolkits 2.0.7	COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c4ccccn4
CACTVS 3.385	COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4

Name:

N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine

ChEMBL:

CHEMBL2443262

DrugBank:

DB14881

ZINC:

ZINC000096940334

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).