ISDA: 6R0S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JOE

IUPAC Name: 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](NC(=O)c2ccccc2)C(=O)N1

InChI: InChI=1S/C11H10N2O3/c14-9-6-8(11(16)13-9)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14,16)/t8-/m0/s1

InChI Key: YXRORANDLJEXTG-QMMMGPOBSA-N

Physiochemical Descriptor:

Formula: C12 H9 N3 O7

Molecular weight: 307.216

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H9N3O7/c16-8-4-6(11(18)14-8)13-10(17)5-2-1-3-7(15(21)22)9(5)12(19)20/h1-3,6H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t6-/m0/s1
InChIKey	InChI	1.03	DWGKCZUFQWKKEW-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2CC(=O)NC2=O
SMILES	CACTVS	3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[CH]2CC(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H]2CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O

Chemical Database Mapping

Database	Reference ID
PubChem	138756815