HG0 Ligand Summary Page - RCSB PDB

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246,715Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API HG0

N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide

Created:	2021-01-07
Last modified:	2021-06-23

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1 entries where HG0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
Formula	C12 H17 N3 O3 S
Molecular Weight	283.347
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N
InChI	InChI	1.03	InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey	InChI	1.03	IWXNYAIICFKCTM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB06468
Name	Cariporide
Groups	investigational
Synonyms	Cariporide Cariporide Mesylate
Indication	Investigated for use/treatment in cardiac surgery.
Categories	Amidines Antiarrhythmic agents Cardiovascular Agents Potential QTc-Prolonging Agents QTc Prolonging Agents Sulfur Compounds more
CAS number	159138-80-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Sodium/hydrogen exchanger 1	MVLRSGICGLSPHRIFPSLLVVVALVGLLPVLRSHGLQLSPTASTIRSSE...	unknown	inhibitor
Sodium/hydrogen exchanger 3	MWGLGARGPDRGLLLALALGGLARAGGVEVEPGGAHGESGGFQVVTFEWA...	unknown	inhibitor
Myeloperoxidase	MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAA...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL436559
PubChem	151172, 135741547
ChEMBL	CHEMBL436559

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