BioLiP

PDB

BioLiP

PDB CCD ID:

MBT

Number of entries in BioLiP:

Chemical formula:

C16 H18 N3 S

InChI:

InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

InChIKey:

RBTBFTRPCNLSDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C
ACDLabs 10.04	[s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3
CACTVS 3.341	CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

Name:

3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM;
METHYLENE BLUE

ChEMBL:

CHEMBL191083

DrugBank:

DB08167

ZINC:

ZINC000012414057

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).