BioLiP

PDB

BioLiP

PDB CCD ID:

5PM

Number of entries in BioLiP:

Chemical formula:

C24 H18 N4 S

InChI:

InChI=1S/C24H18N4S/c1-3-15-25-21(5-1)17-27-19-7-11-23(12-8-19)29-24-13-9-20(10-14-24)28-18-22-6-2-4-16-26-22/h1-18H/b27-17+,28-18+

InChIKey:

KHOHHSYBCGDFBZ-XUIWWLCJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=C\c4ncccc4
OpenEye OEToolkits 1.5.0	c1ccnc(c1)C=Nc2ccc(cc2)Sc3ccc(cc3)N=Cc4ccccn4
CACTVS 3.341	S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4
OpenEye OEToolkits 1.5.0	c1ccnc(c1)\C=N\c2ccc(cc2)Sc3ccc(cc3)/N=C/c4ccccn4

Name:

4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline};
1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether

ZINC:

ZINC000058631403

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).