|
3KC : Summary
Code
|
3KC
|
One-letter code
|
X
|
Molecule name
|
3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
|
Systematic names
|
|
Formula
|
C20 H12 Cl N3 O
|
Formal charge
|
0
|
Molecular weight
|
345.782 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
11.02 |
Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4 |
SMILES
|
CACTVS |
3.352 |
Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O |
Canonical SMILES
|
CACTVS |
3.352 |
Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O |
|
IUPAC InChI | InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23) |
IUPAC InChI key | JBHMPWHPXOOFNL-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
37 (25 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2009-10-22
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
3KC : Atoms of Molecule
Total Number of Atoms: 37
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-2.574 |
-1.056 |
-1.397 |
2 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.953 |
-0.426 |
-0.314 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.732 |
0.149 |
0.695 |
4 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-4.108 |
0.094 |
0.617 |
5 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
2.857 |
-3.802 |
0.279 |
6 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
3.867 |
-1.63 |
0.139 |
7 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.665 |
0.412 |
-0.137 |
8 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
1.72 |
2.646 |
-0.419 |
9 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-0.487 |
2.159 |
-0.496 |
10 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
1.568 |
1.268 |
-0.287 |
11 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-6.074 |
-0.585 |
-0.534 |
12 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-4.719 |
-0.533 |
-0.461 |
13 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-3.948 |
-1.102 |
-1.469 |
14 |
CL7 |
CL |
CL7 |
N |
N |
N |
0 |
-1.967 |
0.932 |
2.043 |
15 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-0.48 |
-0.37 |
-0.236 |
16 |
N10 |
N |
N10 |
N |
N |
N |
0 |
0.141 |
-1.522 |
-0.083 |
17 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
1.451 |
-1.863 |
0.026 |
18 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
1.6 |
-3.248 |
0.157 |
19 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
3.987 |
-3.001 |
0.273 |
20 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
2.612 |
-1.056 |
0.01 |
21 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
3.928 |
0.984 |
-0.123 |
22 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
4.015 |
2.365 |
-0.259 |
23 |
N20 |
N |
N20 |
N |
Y |
N |
0 |
2.955 |
3.139 |
-0.398 |
24 |
N22 |
N |
N22 |
N |
Y |
N |
0 |
0.451 |
3.16 |
-0.546 |
25 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
0.13 |
0.968 |
-0.338 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.977 |
-1.501 |
-2.178 |
27 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.71 |
0.538 |
1.396 |
28 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.961 |
-4.871 |
0.384 |
29 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.75 |
-1.008 |
0.135 |
30 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-1.555 |
2.303 |
-0.572 |
31 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-6.472 |
0.165 |
-0.996 |
32 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.428 |
-1.588 |
-2.305 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.729 |
-3.885 |
0.163 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.965 |
-3.449 |
0.374 |
35 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.815 |
0.378 |
-0.01 |
36 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.992 |
2.824 |
-0.249 |
37 |
HN22 |
H |
HN22 |
N |
N |
N |
0 |
0.247 |
4.102 |
-0.656 |
3KC : Chemical Bonds
Total Number of Bonds: 41
3KC : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
3KC |
3kck |
Bound ligand
|
1 |
1 |
|