ISDA: 29LE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J2Y

IUPAC Name: 3,4-dihydroxy-6-nitro-L-phenylalanine

Formal Charge: 0

Type: L-peptide linking

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: C9 H10 N2 O6

Molecular weight: 242.185

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-3-[2-nitro-4,5-bis(oxidanyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N2O6/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11(16)17/h2-3,5,12-13H,1,10H2,(H,14,15)/t5-/m0/s1
InChIKey	InChI	1.06	SSDUYJGCEJGHRR-YFKPBYRVSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(O)c(O)cc1[N+]([O-])=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c(cc(c1O)O)[N+](=O)[O-])C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1c(c(cc(c1O)O)[N+](=O)[O-])CC(C(=O)O)N