ISDA: 6RN8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K9T

IUPAC Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(Nc3ccc4scnc4c3)ncnc2c1

InChI: InChI=1S/C15H10N4S/c1-2-4-12-11(3-1)15(17-8-16-12)19-10-5-6-14-13(7-10)18-9-20-14/h1-9H,(H,16,17,19)

InChI Key: GUJKVPOPYMBDMK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H23 N4 O7 P S2

Molecular weight: 538.534

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
InChIKey	InChI	1.03	MJLYDVMFNHZMLV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
SMILES	CACTVS	3.385	CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4

Chemical Database Mapping

Database	Reference ID
PubChem	73386708
SureChEMBL	SCHEMBL15578200