BioLiP

PDB

BioLiP

PDB CCD ID:

O16

Number of entries in BioLiP:

Chemical formula:

C24 H16 N7 O2 S

InChI:

InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+

InChIKey:

BEIGFKLRGRRJJA-JLHYYAGUSA-O

SMILES:

Software	SMILES
CACTVS 3.341	O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc4)nn3c5sc6ccccc6n5
ACDLabs 10.04	O=C2c1cc(ccc1C(=O)NN2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
OpenEye OEToolkits 1.5.0	c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5
CACTVS 3.341	O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5

Name:

3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM;
2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE

DrugBank:

DB01897

ZINC:

ZINC000012501326

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).