Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9UL : Summary

Code

9UL

One-letter code

X

Molecule name

(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole

Formula

C13 H14 N2

Formal charge

0

Molecular weight

198.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCCC1=C2C=Nc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CN1CCCC1=C2C=Nc3c2cccc3
Canonical SMILES CACTVS 3.385 CN\1CCCC\1=C\2C=Nc3ccccc\23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN\1CCC/C1=C\2/C=Nc3c2cccc3

IUPAC InChI

InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+

IUPAC InChI key

HNNADWWHLOZSTI-ACCUITESSA-N
9UL

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



9UL : 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 C10 C C1 N Y N 0 2.084 -0.891 0.001
2 C11 C C2 N Y N 0 1.162 0.177 -0.018
3 C12 C C3 N Y N 0 1.61 1.491 -0.001
4 C13 C C4 N Y N 0 2.964 1.75 0.033
5 C14 C C5 N Y N 0 3.878 0.705 0.051
6 C15 C C6 N Y N 0 3.453 -0.603 0.041
7 C01 C C7 N N N 0 -2.744 -1.922 0.124
8 N02 N N1 N N N 0 -2.588 -0.472 -0.007
9 C03 C C8 N N N 0 -3.704 0.48 -0.068
10 C04 C C9 N N N 0 -3.085 1.862 0.235
11 C05 C C10 N N N 0 -1.617 1.654 -0.205
12 C06 C C11 N N N 0 -1.403 0.161 -0.082
13 C07 C C12 N N N 0 -0.169 -0.462 -0.054
14 C08 C C13 N N N 0 0.096 -1.855 -0.053
15 N09 N N2 N N N 0 1.387 -2.052 -0.022
16 H1 H H1 N N N 0 0.902 2.307 -0.016
17 H2 H H2 N N N 0 3.316 2.771 0.046
18 H3 H H3 N N N 0 4.936 0.922 0.078
19 H4 H H4 N N N 0 4.175 -1.406 0.061
20 H5 H H5 N N N 0 -2.185 -2.271 0.992
21 H6 H H6 N N N 0 -3.799 -2.164 0.251
22 H7 H H7 N N N 0 -2.365 -2.411 -0.773
23 H8 H H8 N N N 0 -4.149 0.476 -1.063
24 H9 H H9 N N N 0 -3.562 2.642 -0.358
25 H10 H H10 N N N 0 -1.478 1.979 -1.236
26 H11 H H11 N N N 0 -0.653 -2.632 -0.075
27 H13 H H13 N N N 0 -0.94 2.19 0.46
28 H14 H H14 N N N 0 -3.144 2.092 1.299
29 H15 H H15 N N N 0 -4.455 0.229 0.682



9UL : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C04 C03 C C sing 1.54 N N
2 C04 C05 C C sing 1.55 N N
3 C03 N02 C N sing 1.47 N N
4 C05 C06 C C sing 1.51 N N
5 N02 C01 N C sing 1.46 N N
6 N02 C06 N C sing 1.35 N N
7 C06 C07 C C doub 1.38 Z N
8 C07 C11 C C sing 1.48 N N
9 C07 C08 C C sing 1.42 N N
10 C12 C11 C C sing 1.39 N Y
11 C12 C13 C C doub 1.38 N Y
12 C11 C10 C C doub 1.41 N Y
13 C08 N09 C N doub 1.31 N N
14 C13 C14 C C sing 1.39 N Y
15 C10 N09 C N sing 1.35 N N
16 C10 C15 C C sing 1.4 N Y
17 C14 C15 C C doub 1.38 N Y
18 C12 H1 C H sing 1.08 N N
19 C13 H2 C H sing 1.08 N N
20 C14 H3 C H sing 1.08 N N
21 C15 H4 C H sing 1.08 N N
22 C01 H5 C H sing 1.09 N N
23 C01 H6 C H sing 1.09 N N
24 C01 H7 C H sing 1.09 N N
25 C03 H8 C H sing 1.09 N N
26 C04 H9 C H sing 1.09 N N
27 C05 H10 C H sing 1.09 N N
28 C08 H11 C H sing 1.08 N N
29 C05 H13 C H sing 1.09 N N
30 C04 H14 C H sing 1.09 N N
31 C03 H15 C H sing 1.09 N N



9UL : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
9UL 6a99 Open in New Window Bound ligand 5 1
9UL 6adu Open in New Window Bound ligand 6 1