Chemical Components in the PDB

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CTI : Summary

Code

CTI

One-letter code

X

Molecule name

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
OpenEye OEToolkits 1.7.0 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Formula

C21 H18 N O4

Formal charge

1

Molecular weight

348.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
Canonical SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5

IUPAC InChI

InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

IUPAC InChI key

LLEJIEBFSOEYIV-UHFFFAOYSA-N
CTI

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



CTI : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 2.895 0.937 -0.242
2 C2 C C2 N Y N 0 2.0 -0.098 0.029
3 C3 C C3 N Y N 0 2.516 -1.417 0.131
4 C4 C C4 N Y N 0 3.901 -1.627 0.187
5 C5 C C5 N Y N 0 0.566 0.1 0.242
6 C6 C C6 N Y N 0 -0.262 -1.047 0.163
7 C7 C C7 N Y N 0 0.296 -2.332 0.097
8 C8 C C8 N Y N 0 1.634 -2.519 0.119
9 N9 N N9 N Y N 1 0.005 1.26 0.586
10 C10 C C10 N Y N 0 -1.713 -0.856 0.108
11 C11 C C11 N Y N 0 -2.204 0.468 0.239
12 C12 C C12 N Y N 0 -1.283 1.494 0.507
13 C13 C C13 N N N 0 0.794 2.33 1.204
14 C14 C C14 N Y N 0 -4.441 -0.364 -0.066
15 C15 C C15 N Y N 0 -3.947 -1.664 -0.144
16 C16 C C16 N Y N 0 -2.605 -1.912 -0.063
17 C17 C C17 N Y N 0 -3.582 0.706 0.118
18 O18 O O18 N N N 0 -4.072 1.972 0.18
19 O20 O O20 N N N 0 -5.779 -0.145 -0.171
20 C19 C C19 N N N 0 -4.176 2.689 -1.051
21 C21 C C21 N N N 0 -6.611 -1.291 -0.36
22 C22 C C22 N Y N 0 4.254 0.709 -0.253
23 C23 C C23 N Y N 0 4.762 -0.575 -0.012
24 O24 O O24 N N N 0 5.312 1.543 -0.462
25 C25 C C25 N N N 0 6.45 0.714 -0.734
26 O26 O O26 N N N 0 6.122 -0.493 -0.029
27 H1 H H1 N N N 0 2.547 1.924 -0.513
28 H4 H H4 N N N 0 4.29 -2.616 0.389
29 H7 H H7 N N N 0 -0.354 -3.192 0.025
30 H8 H H8 N N N 0 2.034 -3.522 0.126
31 H12 H H12 N N N 0 -1.635 2.504 0.653
32 H13 H H13 N N N 0 1.203 2.975 0.426
33 H13A H H13A N N N 0 0.155 2.917 1.863
34 H13B H H13B N N N 0 1.609 1.894 1.781
35 H15 H H15 N N N 0 -4.633 -2.488 -0.271
36 H16 H H16 N N N 0 -2.241 -2.927 -0.131
37 H19 H H19 N N N 0 -3.188 2.779 -1.503
38 H19A H H19A N N N 0 -4.838 2.151 -1.73
39 H19B H H19B N N N 0 -4.58 3.683 -0.86
40 H21 H H21 N N N 0 -6.325 -1.801 -1.28
41 H21A H H21A N N N 0 -6.491 -1.97 0.484
42 H21B H H21B N N N 0 -7.653 -0.976 -0.428
43 H25 H H25 N N N 0 6.549 0.525 -1.803
44 H25A H H25A N N N 0 7.361 1.162 -0.335



CTI : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C22 C C sing 1.38 N Y
3 C2 C3 C C sing 1.42 N Y
4 C2 C5 C C sing 1.46 N Y
5 C3 C4 C C doub 1.4 N Y
6 C3 C8 C C sing 1.41 N Y
7 C4 C23 C C sing 1.37 N Y
8 C5 C6 C C doub 1.42 N Y
9 C5 N9 C N sing 1.33 N Y
10 C6 C7 C C sing 1.4 N Y
11 C6 C10 C C sing 1.46 N Y
12 C7 C8 C C doub 1.35 N Y
13 N9 C12 N C doub 1.31 N Y
14 N9 C13 N C sing 1.47 N N
15 C10 C11 C C doub 1.42 N Y
16 C10 C16 C C sing 1.39 N Y
17 C11 C12 C C sing 1.4 N Y
18 C11 C17 C C sing 1.4 N Y
19 C14 C15 C C sing 1.39 N Y
20 C14 C17 C C doub 1.38 N Y
21 C14 O20 C O sing 1.36 N N
22 C15 C16 C C doub 1.37 N Y
23 C17 O18 C O sing 1.36 N N
24 O18 C19 O C sing 1.43 N N
25 O20 C21 O C sing 1.43 N N
26 C22 C23 C C doub 1.4 N Y
27 C22 O24 C O sing 1.36 N N
28 C23 O26 C O sing 1.36 N N
29 O24 C25 O C sing 1.43 N N
30 C25 O26 C O sing 1.44 N N
31 C1 H1 C H sing 1.08 N N
32 C4 H4 C H sing 1.08 N N
33 C7 H7 C H sing 1.08 N N
34 C8 H8 C H sing 1.08 N N
35 C12 H12 C H sing 1.08 N N
36 C13 H13 C H sing 1.09 N N
37 C13 H13A C H sing 1.09 N N
38 C13 H13B C H sing 1.09 N N
39 C15 H15 C H sing 1.08 N N
40 C16 H16 C H sing 1.08 N N
41 C19 H19 C H sing 1.09 N N
42 C19 H19A C H sing 1.09 N N
43 C19 H19B C H sing 1.09 N N
44 C21 H21 C H sing 1.09 N N
45 C21 H21A C H sing 1.09 N N
46 C21 H21B C H sing 1.09 N N
47 C25 H25 C H sing 1.09 N N
48 C25 H25A C H sing 1.09 N N



CTI : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
CTI 3arw Open in New Window Bound ligand 1 1
CTI 3as1 Open in New Window Bound ligand 2 1
CTI 4d9y Open in New Window Bound ligand 1 1
CTI 4pdz Open in New Window Bound ligand 1 1
CTI 4y29 Open in New Window Bound ligand 1 1
CTI 8uiw Open in New Window Bound ligand 2 1