ISDA: 7Y0F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I9V

IUPAC Name: 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2cnccc2c1

InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChI Key: AWJUIBRHMBBTKR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 Cl N5 O4 S

Molecular weight: 385.826

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
InChIKey	InChI	1.06	XSDAXWRCPTYNOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
SMILES	CACTVS	3.385	CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)NC(C)(C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C(=O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N)N

Chemical Database Mapping