ISDA: 9SG6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JNV

IUPAC Name: {(2S,3S)-3-[2-(4-nitrophenyl)acetamido]-4-oxobutan-2-yl}sulfamic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N3 O7 S

Molecular weight: 345.328

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{(2S,3S)-3-[2-(4-nitrophenyl)acetamido]-4-oxobutan-2-yl}sulfamic acid
OpenEye OEToolkits	3.1.0.0	[(2~{S},3~{S})-3-[2-(4-nitrophenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccc(CC(=O)NC(C=O)C(C)NS(=O)(=O)O)cc1
InChI	InChI	1.06	InChI=1S/C12H15N3O7S/c1-8(14-23(20,21)22)11(7-16)13-12(17)6-9-2-4-10(5-3-9)15(18)19/h2-5,7-8,11,14H,6H2,1H3,(H,13,17)(H,20,21,22)/t8-,11+/m0/s1
InChIKey	InChI	1.06	VQARCFFQXSYFES-GZMMTYOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccc(cc1)[N+]([O-])=O)C=O
SMILES	CACTVS	3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccc(cc1)[N+]([O-])=O)C=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]([C@@H](C=O)NC(=O)Cc1ccc(cc1)[N+](=O)[O-])NS(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C(C=O)NC(=O)Cc1ccc(cc1)[N+](=O)[O-])NS(=O)(=O)O