ISDA: 6ZGB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QJW

IUPAC Name: (3S)-3-[(2-nitrophenyl)methoxy]-L-aspartic 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: C11 H12 N2 O7

Molecular weight: 284.222

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-3-[(2-nitrophenyl)methoxy]-L-aspartic acid
OpenEye OEToolkits	3.1.0.0	(2~{S},3~{S})-2-azanyl-3-[(2-nitrophenyl)methoxy]butanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccccc1COC(C(=O)O)C(N)C(=O)O
InChI	InChI	1.06	InChI=1S/C11H12N2O7/c12-8(10(14)15)9(11(16)17)20-5-6-3-1-2-4-7(6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKey	InChI	1.06	HNODNICZBKOFOC-IUCAKERBSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]([C@H](OCc1ccccc1[N+]([O-])=O)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	N[CH]([CH](OCc1ccccc1[N+]([O-])=O)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)COC(C(C(=O)O)N)C(=O)O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155387724