Chemical Components in the PDB

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0H1 : Summary

Code

0H1

One-letter code

X

Molecule name

5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid

Formula

C18 H17 N3 O7 S2

Formal charge

0

Molecular weight

451.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3
Canonical SMILES CACTVS 3.385 CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3

IUPAC InChI

InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)

IUPAC InChI key

WVTLJZSEUIFTKG-UHFFFAOYSA-N
0H1

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-09

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned