ISDA: 9IGH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I36

IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-[(3S)-3,4-bis(oxidanyl)butyl]amino]-1,3-thiazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(Nc3ccc(Nc4nccs4)nn3)nc2c1

InChI: InChI=1S/C14H10N6S2/c1-2-4-10-9(3-1)16-14(22-10)18-12-6-5-11(19-20-12)17-13-15-7-8-21-13/h1-8H,(H,15,17,19)(H,16,18,20)

InChI Key: ASKFMTAZFSKHDH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 N6 O4 S2

Molecular weight: 472.541

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-[(3~{S})-3,4-bis(oxidanyl)butyl]amino]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20N6O4S2/c1-11-8-16(24-25-17(11)23-19-21-13-4-2-3-5-15(13)32-19)26(7-6-12(28)9-27)20-22-14(10-31-20)18(29)30/h2-5,8,10,12,27-28H,6-7,9H2,1H3,(H,29,30)(H,21,23,25)/t12-/m0/s1
InChIKey	InChI	1.06	VROHSNXJHFDVLI-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(nnc1Nc2sc3ccccc3n2)N(CC[C@H](O)CO)c4scc(n4)C(O)=O
SMILES	CACTVS	3.385	Cc1cc(nnc1Nc2sc3ccccc3n2)N(CC[CH](O)CO)c4scc(n4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nnc1Nc2nc3ccccc3s2)N(CC[C@@H](CO)O)c4nc(cs4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nnc1Nc2nc3ccccc3s2)N(CCC(CO)O)c4nc(cs4)C(=O)O