Chemical Components in the PDB

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JCU : Summary

Code

JCU

One-letter code

X

Molecule name

10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

Formula

C11 H13 N3

Formal charge

0

Molecular weight

187.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
SMILES OpenEye OEToolkits 2.0.7 CN1Cc2cccc3c2N(C1=N)CC3
Canonical SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N(Cc2cccc3c2N1CC3)C

IUPAC InChI

InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11-

IUPAC InChI key

QHQIGFVXRSNTKN-QXMHVHEDSA-N
JCU

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-19

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned



JCU : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 2.863 1.365 -0.015
2 C12 C C2 N Y N 0 2.947 -0.01 -0.16
3 C14 C C3 N Y N 0 1.641 1.994 0.178
4 C11 C C4 N Y N 0 1.798 -0.777 -0.121
5 C6 C C5 N Y N 0 0.497 1.238 0.227
6 C7 C C6 N Y N 0 0.591 -0.146 0.059
7 C2 C C7 N N N 0 -1.773 -0.515 0.208
8 C10 C C8 N N N 0 1.525 -2.258 -0.243
9 C5 C C9 N N N 0 -0.887 1.792 0.45
10 C9 C C10 N N N 0 -0.01 -2.389 -0.121
11 C4 C C11 N N N 0 -2.989 1.351 -0.91
12 N8 N N1 N N N 0 -0.498 -1.033 0.053
13 N3 N N2 N N N 0 -1.883 0.852 -0.09
14 N1 N N3 N N N 0 -2.789 -1.245 0.574
15 H1 H H1 N N N 0 3.765 1.958 -0.049
16 H2 H H2 N N N 0 3.908 -0.482 -0.303
17 H3 H H3 N N N 0 1.591 3.067 0.29
18 H5 H H5 N N N 0 1.861 -2.628 -1.212
19 H6 H H6 N N N 0 -1.056 1.927 1.518
20 H7 H H7 N N N 0 -0.98 2.752 -0.057
21 H8 H H8 N N N 0 -0.425 -2.828 -1.028
22 H9 H H9 N N N 0 -2.691 1.355 -1.959
23 H10 H H10 N N N 0 -3.857 0.705 -0.781
24 H11 H H11 N N N 0 -3.241 2.366 -0.601
25 H13 H H13 N N N 0 -2.668 -2.191 0.75
26 H4 H H4 N N N 0 2.019 -2.802 0.562
27 H12 H H12 N N N 0 -0.27 -2.997 0.745



JCU : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 N3 C N sing 1.46 N N
2 N3 C5 N C sing 1.47 N N
3 N3 C2 N C sing 1.4 N N
4 N1 C2 N C doub 1.3 N N
5 C5 C6 C C sing 1.51 N N
6 C2 N8 C N sing 1.38 N N
7 N8 C7 N C sing 1.4 N N
8 N8 C9 N C sing 1.45 N N
9 C6 C7 C C doub 1.4 N Y
10 C6 C14 C C sing 1.37 N Y
11 C7 C11 C C sing 1.37 N Y
12 C9 C10 C C sing 1.55 N N
13 C14 C13 C C doub 1.39 N Y
14 C11 C10 C C sing 1.51 N N
15 C11 C12 C C doub 1.38 N Y
16 C13 C12 C C sing 1.39 N Y
17 C13 H1 C H sing 1.08 N N
18 C12 H2 C H sing 1.08 N N
19 C14 H3 C H sing 1.08 N N
20 C10 H5 C H sing 1.09 N N
21 C5 H6 C H sing 1.09 N N
22 C5 H7 C H sing 1.09 N N
23 C9 H8 C H sing 1.09 N N
24 C4 H9 C H sing 1.09 N N
25 C4 H10 C H sing 1.09 N N
26 C4 H11 C H sing 1.09 N N
27 N1 H13 N H sing 0.97 N N
28 C10 H4 C H sing 1.09 N N
29 C9 H12 C H sing 1.09 N N



JCU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JCU 7et7 Open in New Window Bound ligand 4 1