Chemical Components in the PDB

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KJE : Summary

Code

KJE

One-letter code

X

Molecule name

18-carboxymethoxy-cleaviminium

Systematic names

Not Assigned

Formula

C21 H25 N2 O2

Formal charge

1

Molecular weight

337.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2
SMILES OpenEye OEToolkits 2.0.7 CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
Canonical SMILES CACTVS 3.385 CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC

IUPAC InChI

InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1

IUPAC InChI key

ULODILYUCKTWMV-CGTJXYLNSA-N
KJE

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-22

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned



KJE : Atoms of Molecule

Total Number of Atoms: 50
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 3.795 -0.235 0.778
2 N2 N N1 R N N 1 0.26 2.061 -0.208
3 C3 C C2 N Y N 0 3.772 -1.515 -1.274
4 C4 C C3 N Y N 0 2.392 -1.644 -1.257
5 C6 C C4 N Y N 0 2.428 -0.341 0.792
6 C8 C C5 R N N 0 1.383 0.178 1.743
7 C9 C C6 N N N 0 1.502 1.689 1.83
8 C10 C C7 N N N 0 1.547 2.34 0.446
9 C11 C C8 R N N 0 -1.294 -0.177 1.671
10 C12 C C9 N N N 0 -2.008 1.151 1.704
11 C13 C C10 R N N 0 -2.131 1.859 0.346
12 C15 C C11 N N N 0 -1.133 0.683 -1.579
13 C16 C C12 N N N 0 0.176 1.145 -1.105
14 C17 C C13 N N N 0 -0.907 2.81 0.25
15 C18 C C14 N N N 0 -1.253 -0.169 -2.814
16 C2 C C15 N Y N 0 4.46 -0.839 -0.287
17 C5 C C16 N Y N 0 1.708 -1.032 -0.198
18 N1 N N2 N N N 0 0.385 -0.972 0.07
19 C14 C C18 N N N 0 -2.212 0.985 -0.854
20 C7 C C17 N N N 0 0.082 -0.304 1.149
21 C19 C C19 N N N 0 -1.295 0.729 -4.052
22 C20 C C20 N N N 0 -2.177 -1.225 1.053
23 O1 O O1 N N N 0 -1.734 -2.486 0.925
24 O2 O O2 N N N 0 -3.286 -0.933 0.67
25 C21 C C21 N N N 0 -2.64 -3.445 0.319
26 H1 H H1 N N N 0 4.33 0.294 1.552
27 H2 H H2 N N N 0 4.328 -1.97 -2.08
28 H3 H H3 N N N 0 1.867 -2.191 -2.026
29 H4 H H4 N N N 0 0.651 2.096 2.389
30 H5 H H5 N N N 0 2.415 1.956 2.377
31 H6 H H6 N N N 0 2.358 1.919 -0.145
32 H7 H H7 N N N 0 1.679 3.418 0.544
33 H8 H H8 N N N 0 -1.218 -0.475 2.746
34 H12 H H12 N N N 0 1.077 0.722 -1.533
35 H9 H H9 N N N 0 -3.015 0.998 2.106
36 H10 H H10 N N N 0 -1.475 1.815 2.393
37 H11 H H11 N N N 0 -3.04 2.499 0.386
38 H13 H H13 N N N 0 -0.711 3.246 1.229
39 H15 H H15 N N N 0 -0.394 -0.837 -2.88
40 H14 H H14 N N N 0 -1.133 3.606 -0.463
41 H16 H H16 N N N 0 -2.168 -0.759 -2.761
42 H17 H H17 N N N 0 5.536 -0.773 -0.343
43 H19 H H19 N N N 0 -3.172 0.572 -1.171
44 H21 H H21 N N N 0 -1.382 0.112 -4.946
45 H22 H H22 N N N 0 -2.154 1.397 -3.986
46 H23 H H23 N N N 0 -0.38 1.319 -4.104
47 H24 H H24 N N N 0 -2.891 -3.119 -0.69
48 H25 H H25 N N N 0 -2.159 -4.422 0.277
49 H26 H H26 N N N 0 -3.55 -3.513 0.916
50 H27 H H27 N N N 0 1.53 -0.277 2.737



KJE : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C doub 1.38 N Y
2 C2 C1 C C sing 1.39 N Y
3 C3 C4 C C sing 1.39 N Y
4 C1 C6 C C doub 1.37 N Y
5 C4 C5 C C doub 1.4 N Y
6 C6 C5 C C sing 1.41 N Y
7 C6 C8 C C sing 1.51 N N
8 C5 N1 C N sing 1.35 N N
9 C8 C9 C C sing 1.52 N N
10 C8 C7 C C sing 1.51 N N
11 N1 C7 N C doub 1.3 N N
12 C9 C10 C C sing 1.53 N N
13 C7 C11 C C sing 1.48 N N
14 C10 N2 C N sing 1.47 N N
15 O2 C20 O C doub 1.21 N N
16 C11 C20 C C sing 1.5 N N
17 C11 C12 C C sing 1.51 N N
18 C20 O1 C O sing 1.34 N N
19 N2 C17 N C sing 1.46 N N
20 N2 C16 N C doub 1.28 N N
21 C17 C13 C C sing 1.55 N N
22 C12 C13 C C sing 1.54 N N
23 C16 C15 C C sing 1.47 N N
24 O1 C21 O C sing 1.45 N N
25 C13 C14 C C sing 1.49 N N
26 C14 C15 C C doub 1.33 N N
27 C15 C18 C C sing 1.51 N N
28 C18 C19 C C sing 1.53 N N
29 C1 H1 C H sing 1.08 N N
30 C3 H2 C H sing 1.08 N N
31 C4 H3 C H sing 1.08 N N
32 C9 H4 C H sing 1.1 N N
33 C9 H5 C H sing 1.1 N N
34 C10 H6 C H sing 1.09 N N
35 C10 H7 C H sing 1.09 N N
36 C11 H8 C H sing 1.12 N N
37 C12 H9 C H sing 1.1 N N
38 C12 H10 C H sing 1.1 N N
39 C13 H11 C H sing 1.11 N N
40 C16 H12 C H sing 1.08 N N
41 C17 H13 C H sing 1.09 N N
42 C17 H14 C H sing 1.09 N N
43 C18 H15 C H sing 1.09 N N
44 C18 H16 C H sing 1.09 N N
45 C2 H17 C H sing 1.08 N N
46 C14 H19 C H sing 1.09 N N
47 C19 H21 C H sing 1.09 N N
48 C19 H22 C H sing 1.09 N N
49 C19 H23 C H sing 1.09 N N
50 C21 H24 C H sing 1.09 N N
51 C21 H25 C H sing 1.09 N N
52 C21 H26 C H sing 1.09 N N
53 C8 H27 C H sing 1.1 N N



KJE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KJE 6rt8 Open in New Window Bound ligand 8 1