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



4E1 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 2.332 1.6 0.01
2 C5 C C2 N Y N 0 2.108 2.983 0.001
3 C6 C C3 N Y N 0 1.257 0.682 0.01
4 N1 N N1 N Y N 0 3.893 -0.211 0.028
5 C7 C C4 N Y N 0 1.564 -0.683 0.019
6 C8 C C5 N Y N 0 0.279 -1.398 0.017
7 C9 C C6 N Y N 0 -0.072 -2.748 0.023
8 C10 C C7 N Y N 0 -1.401 -3.109 0.018
9 C11 C C8 N Y N 0 -2.39 -2.137 0.007
10 C12 C C9 N Y N 0 -2.058 -0.799 0.001
11 C13 C C10 N Y N 0 -0.721 -0.413 0.006
12 C14 C C11 N Y N 0 2.913 -1.093 0.028
13 C15 C C12 N N N 0 3.234 -2.538 0.045
14 I I I1 N N N 0 -3.568 0.654 -0.016
15 N N N2 N Y N 0 -0.107 0.826 0.002
16 O O O1 N N N 0 3.107 -3.176 1.07
17 O1 O O2 N N N 0 3.667 -3.144 -1.077
18 C3 C C13 N Y N 0 3.661 1.104 0.014
19 C C C14 N Y N 0 3.168 3.839 0.002
20 C1 C C15 N Y N 0 4.474 3.357 0.011
21 C2 C C16 N Y N 0 4.729 2.02 0.014
22 H1 H H1 N N N 0 1.099 3.368 -0.007
23 H2 H H2 N N N 0 0.696 -3.507 0.03
24 H3 H H3 N N N 0 -1.674 -4.154 0.022
25 H4 H H4 N N N 0 -3.429 -2.431 0.002
26 H5 H H5 N N N 0 -0.574 1.676 -0.005
27 H6 H H6 N N N 0 3.864 -4.089 -1.018
28 H7 H H7 N N N 0 2.993 4.905 -0.006
29 H8 H H8 N N N 0 5.299 4.055 0.011
30 H9 H H9 N N N 0 5.748 1.663 0.022



4E1 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C doub 1.39 N Y
2 C1 C2 C C sing 1.36 N Y
3 C C5 C C sing 1.36 N Y
4 C2 C3 C C doub 1.41 N Y
5 C5 C4 C C doub 1.4 N Y
6 C3 C4 C C sing 1.42 N Y
7 C3 N1 C N sing 1.34 N Y
8 C4 C6 C C sing 1.41 N Y
9 N1 C14 N C doub 1.32 N Y
10 C6 N C N sing 1.37 N Y
11 C6 C7 C C doub 1.4 N Y
12 N C13 N C sing 1.38 N Y
13 C14 C7 C C sing 1.41 N Y
14 C14 C15 C C sing 1.48 N N
15 O C15 O C doub 1.21 N N
16 C7 C8 C C sing 1.47 N Y
17 C15 O1 C O sing 1.35 N N
18 C13 C8 C C doub 1.4 N Y
19 C13 C12 C C sing 1.39 N Y
20 C8 C9 C C sing 1.39 N Y
21 I C12 I C sing 2.1 N N
22 C12 C11 C C doub 1.38 N Y
23 C9 C10 C C doub 1.38 N Y
24 C11 C10 C C sing 1.39 N Y
25 C5 H1 C H sing 1.08 N N
26 C9 H2 C H sing 1.08 N N
27 C10 H3 C H sing 1.08 N N
28 C11 H4 C H sing 1.08 N N
29 N H5 N H sing 0.97 N N
30 O1 H6 O H sing 0.97 N N
31 C H7 C H sing 1.08 N N
32 C1 H8 C H sing 1.08 N N
33 C2 H9 C H sing 1.08 N N



4E1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4E1 4ylj Open in New Window Bound ligand 4 1