Chemical Components in the PDB

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JO2 : Summary

Code

JO2

One-letter code

X

Molecule name

2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid

Formula

C12 H9 N3 O7

Formal charge

0

Molecular weight

307.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[N+](=O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/m0/s1

IUPAC InChI key

QDQOIENHMXVJIB-QMMMGPOBSA-N
JO2

wwPDB Information

Atom count

31 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-13

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned