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BioLiP

PDB CCD ID: MBT
Number of entries in BioLiP: 9
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(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 3.341CN(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, Peter L 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).

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