ISDA: 9NEQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UQ4

IUPAC Name: N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nonc2c1

InChI: InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

InChI Key: AWBOSXFRPFZLOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 N4 O5

Molecular weight: 252.184

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
OpenEye OEToolkits	2.0.7	3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O
InChI	InChI	1.03	InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15)
InChIKey	InChI	1.03	MWTXZSDNHVFODA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O
SMILES	CACTVS	3.385	OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O

Chemical Database Mapping

Database	Reference ID
PubChem	43395455
SureChEMBL	SCHEMBL17525024