BioLiP

PDB

BioLiP

PDB CCD ID:

4P6

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 S

InChI:

InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+

InChIKey:

MYYXDAYQWWIEQW-ZRDIBKRKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C\2=NCCC/C2=C\c3cccs3
CACTVS 3.385	C1CN=C(C(C1)=Cc2sccc2)c3cccnc3
CACTVS 3.385	C1CN=C(\C(C1)=C\c2sccc2)c3cccnc3
ACDLabs 12.01	c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C2=NCCCC2=Cc3cccs3

Name:

(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine;
2-thiophenylmethylene anabaseine

ZINC:

ZINC000034646060

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).