ISDA: 4B4G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KKT

IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccn(Cc2ccccc2)c(=O)[nH]1

InChI: InChI=1S/C11H10N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)

InChI Key: VYBPQVFJJKEBLA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H22 N4 O4 S

Molecular weight: 366.435

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide
OpenEye OEToolkits	1.9.2	N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-butane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(C1=C(N)N(C(=O)NC1=O)Cc2ccccc2)C)CCCC
InChI	InChI	1.03	InChI=1S/C16H22N4O4S/c1-3-4-10-25(23,24)19(2)13-14(17)20(16(22)18-15(13)21)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11,17H2,1-2H3,(H,18,21,22)
InChIKey	InChI	1.03	ILRSJTONHWLJFH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
SMILES	CACTVS	3.385	CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N
SMILES	OpenEye OEToolkits	1.9.2	CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N

Chemical Database Mapping

Database	Reference ID
PubChem	66553089
ZINC	ZINC000095921227