Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 11.02 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

Formula

C20 H12 Cl N3 O

Formal charge

0

Molecular weight

345.782 Da

SMILES

TypeProgramVersionDescriptor
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
3KC

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C4 C C doub 1.38 N Y
2 C4 C5 C C sing 1.4 N Y
3 C4 H4 C H sing 1.08 N N
4 C5 C9 C C sing 1.48 N N
5 C5 C6 C C doub 1.4 N Y
6 C8 C6 C C sing 1.38 N Y
7 C6 CL7 C CL sing 1.74 N N
8 C2 C8 C C doub 1.39 N Y
9 C8 H8 C H sing 1.08 N N
10 C12 C13 C C doub 1.38 N Y
11 C13 C14 C C sing 1.39 N Y
12 C13 H13 C H sing 1.08 N N
13 C16 C15 C C sing 1.39 N Y
14 C15 C14 C C doub 1.38 N Y
15 C15 H15 C H sing 1.08 N N
16 C26 C17 C C doub 1.4 N Y
17 C17 C18 C C sing 1.39 N Y
18 C17 C16 C C sing 1.48 N Y
19 N22 C21 N C sing 1.38 N Y
20 C21 N20 C N doub 1.33 N Y
21 C21 C26 C C sing 1.39 N Y
22 N22 C24 N C sing 1.37 N Y
23 C24 C25 C C doub 1.35 N Y
24 C24 H24 C H sing 1.08 N N
25 C25 C26 C C sing 1.47 N Y
26 O1 C2 O C sing 1.36 N N
27 O1 HO1 O H sing 0.97 N N
28 C3 C2 C C sing 1.39 N Y
29 C3 H3 C H sing 1.08 N N
30 C25 C9 C C sing 1.47 N N
31 C9 N10 C N doub 1.32 N N
32 N10 C11 N C sing 1.36 N N
33 C11 C16 C C doub 1.41 N Y
34 C11 C12 C C sing 1.4 N Y
35 C12 H12 C H sing 1.08 N N
36 C14 H14 C H sing 1.08 N N
37 C19 C18 C C doub 1.39 N Y
38 C18 H18 C H sing 1.08 N N
39 N20 C19 N C sing 1.32 N Y
40 C19 H19 C H sing 1.08 N N
41 N22 HN22 N H sing 0.97 N N



3KC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3KC 3kck Open in New Window Bound ligand 1 1