Chemical Components in the PDB

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4IO : Summary

Code

4IO

One-letter code

X

Molecule name

5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
OpenEye OEToolkits 2.0.7 (5-chloranylpyridin-3-yl) 1-(3-nitrophenyl)sulfonylindole-5-carboxylate

Formula

C20 H12 Cl N3 O6 S

Formal charge

0

Molecular weight

457.844 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
SMILES CACTVS 3.385 [O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H

IUPAC InChI key

LXKXHISGOOZAGB-UHFFFAOYSA-N
4IO

wwPDB Information

Atom count

43 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-08

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned