Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Q83 : Summary

Code

Q83

One-letter code

X

Molecule name

7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid

Formula

C15 H18 N2 O5

Formal charge

0

Molecular weight

306.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O)O

IUPAC InChI

InChI=1S/C15H18N2O5/c18-14(4-2-1-3-5-15(19)20)16-9-8-11-6-7-12(17(21)22)10-13(11)16/h6-7,10H,1-5,8-9H2,(H,19,20)

IUPAC InChI key

YZWRRAZXWGNXFP-UHFFFAOYSA-N
Q83

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-14

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned