Chemical Components in the PDB

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E6Q : Summary

Code

E6Q

One-letter code

X

Molecule name

3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one

Formula

C16 H10 N2 O

Formal charge

0

Molecular weight

246.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4
Canonical SMILES CACTVS 3.385 O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4

IUPAC InChI

InChI=1S/C16H10N2O/c19-16-14-11(8-18-16)6-7-12-13(9-17-15(12)14)10-4-2-1-3-5-10/h1-9,17H

IUPAC InChI key

YJGNZVVUIPDSRL-UHFFFAOYSA-N
E6Q

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-21

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned



E6Q : Atoms of Molecule

Total Number of Atoms: 29
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 -3.499 0.907 0.803
2 C5 C C2 N Y N 0 -5.268 -0.508 0.028
3 C6 C C3 N Y N 0 -4.825 0.525 0.834
4 N1 N N1 N Y N 0 0.659 1.91 -0.228
5 C7 C C4 N Y N 0 -1.182 0.659 -0.085
6 C8 C C5 N Y N 0 -0.013 -0.221 0.036
7 N2 N N2 N N N 0 4.622 -0.434 0.07
8 C9 C C6 N Y N 0 -0.707 1.922 -0.237
9 C10 C C7 N Y N 0 1.122 0.626 -0.067
10 C11 C C8 N Y N 0 0.147 -1.592 0.208
11 C12 C C9 N Y N 0 1.415 -2.142 0.277
12 C13 C C10 N Y N 0 2.388 0.067 0.004
13 C14 C C11 N Y N 0 2.536 -1.324 0.177
14 C15 C C12 N N N 0 3.771 0.601 -0.06
15 C1 C C13 N Y N 0 -3.058 -0.795 -0.848
16 C3 C C14 N Y N 0 -4.387 -1.165 -0.812
17 C2 C C15 N Y N 0 -2.606 0.25 -0.043
18 C16 C C16 N N N 0 3.988 -1.567 0.21
19 O1 O O1 N N N 0 4.082 1.767 -0.204
20 H1 H H1 N N N 0 -3.155 1.717 1.429
21 H2 H H2 N N N 0 -6.306 -0.804 0.056
22 H3 H H3 N N N 0 -5.517 1.033 1.488
23 H7 H H7 N N N 0 1.534 -3.207 0.41
24 H4 H H4 N N N 0 1.221 2.694 -0.324
25 H5 H H5 N N N 0 -1.318 2.806 -0.349
26 H6 H H6 N N N 0 -0.722 -2.23 0.279
27 H8 H H8 N N N 0 -2.371 -1.308 -1.504
28 H9 H H9 N N N 0 -4.739 -1.971 -1.439
29 H10 H H10 N N N 0 4.456 -2.533 0.331



E6Q : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C6 C C doub 1.38 N Y
2 C5 C3 C C sing 1.38 N Y
3 C6 C4 C C sing 1.38 N Y
4 C3 C1 C C doub 1.38 N Y
5 C4 C2 C C doub 1.39 N Y
6 C1 C2 C C sing 1.39 N Y
7 C2 C7 C C sing 1.48 N N
8 C7 C9 C C doub 1.36 N Y
9 C7 C8 C C sing 1.47 N Y
10 C11 C8 C C doub 1.39 N Y
11 C11 C12 C C sing 1.38 N Y
12 C9 N1 C N sing 1.37 N Y
13 C8 C10 C C sing 1.42 N Y
14 C12 C14 C C doub 1.39 N Y
15 N1 C10 N C sing 1.37 N Y
16 C10 C13 C C doub 1.39 N Y
17 C14 C13 C C sing 1.41 N Y
18 C14 C16 C C sing 1.47 N N
19 C13 C15 C C sing 1.48 N N
20 C16 N2 C N doub 1.31 N N
21 C15 N2 C N sing 1.35 N N
22 C15 O1 C O doub 1.22 N N
23 C4 H1 C H sing 1.08 N N
24 C5 H2 C H sing 1.08 N N
25 C6 H3 C H sing 1.08 N N
26 N1 H4 N H sing 0.97 N N
27 C9 H5 C H sing 1.08 N N
28 C11 H6 C H sing 1.08 N N
29 C12 H7 C H sing 1.08 N N
30 C1 H8 C H sing 1.08 N N
31 C3 H9 C H sing 1.08 N N
32 C16 H10 C H sing 1.08 N N



E6Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E6Q 6ft7 Open in New Window Bound ligand 2 1