Chemical Components in the PDB

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4E1 : Summary

Code

4E1

One-letter code

X

Molecule name

10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
OpenEye OEToolkits 1.9.2 10-iodanyl-11H-indolo[3,2-c]quinoline-6-carboxylic acid

Formula

C16 H9 I N2 O2

Formal charge

0

Molecular weight

388.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c32c1nc4c(c1c(nc2cccc3)C(O)=O)cccc4I
SMILES CACTVS 3.385 OC(=O)c1nc2ccccc2c3[nH]c4c(I)cccc4c13
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c3c(c4cccc(c4[nH]3)I)c(n2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1nc2ccccc2c3[nH]c4c(I)cccc4c13
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c3c(c4cccc(c4[nH]3)I)c(n2)C(=O)O

IUPAC InChI

InChI=1S/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)

IUPAC InChI key

SDRAETFVRBBLOB-UHFFFAOYSA-N
4E1

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-05

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned