Chemical Components in the PDB

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QKE : Summary

Code

QKE

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

Formula

C19 H22 Cl N3 O3

Formal charge

0

Molecular weight

375.849 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(o3)Cl)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)Cl)N

IUPAC InChI

InChI=1S/C19H22ClN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1

IUPAC InChI key

XGOKTDLKXWDHGQ-CVEARBPZSA-N
QKE

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-22

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned



QKE : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -7.003 -2.309 0.041
2 C7 C C2 N Y N 0 -6.007 0.123 -0.818
3 C6 C C3 N Y N 0 -7.37 -0.053 -0.673
4 C9 C C4 N N N 0 -2.131 2.338 -0.543
5 C13 C C5 N N N 0 1.11 1.141 0.574
6 C8 C C6 N N N 0 -1.601 0.087 0.427
7 C18 C C7 N Y N 0 6.321 -0.93 -0.338
8 C16 C C8 N Y N 0 5.657 0.994 0.54
9 C1 C C9 N N N 0 -3.655 -0.727 -0.698
10 C2 C C10 N Y N 0 -5.142 -0.919 -0.54
11 C3 C C11 N Y N 0 -5.64 -2.135 -0.11
12 C5 C C12 N Y N 0 -7.868 -1.269 -0.243
13 C10 C C13 N N N 0 -1.257 3.467 -1.13
14 C11 C C14 N N N 0 0.138 3.183 -0.514
15 C12 C C15 S N N 0 0.155 1.634 -0.483
16 C14 C C16 N N N 0 3.31 0.362 1.275
17 C15 C C17 N Y N 0 4.657 0.102 0.653
18 C17 C C18 N Y N 0 6.729 0.331 -0.1
19 N N N1 N N N 0 -3.214 -1.255 1.652
20 C C C19 R N N 0 -3.063 -0.221 0.619
21 O O O1 N N N 0 -0.761 -0.709 0.789
22 N1 N N2 N N N 0 -1.227 1.248 -0.147
23 N2 N N3 N N N 0 2.382 0.841 0.247
24 O1 O O2 N N N 0 0.732 1.014 1.72
25 O2 O O3 N Y N 0 5.064 -1.062 0.118
26 CL CL CL1 N N N 0 7.256 -2.173 -1.109
27 H1 H H1 N N N 0 -7.392 -3.259 0.377
28 H2 H H2 N N N 0 -5.618 1.073 -1.154
29 H3 H H3 N N N 0 -8.046 0.761 -0.891
30 H4 H H4 N N N 0 -2.673 2.705 0.329
31 H5 H H5 N N N 0 -2.835 1.982 -1.294
32 H6 H H6 N N N 0 5.643 2.022 0.873
33 H7 H H7 N N N 0 -3.193 -1.677 -0.963
34 H8 H H8 N N N 0 -3.465 0.003 -1.485
35 H9 H H9 N N N 0 -4.964 -2.948 0.108
36 H10 H H10 N N N 0 -8.933 -1.407 -0.13
37 H11 H H11 N N N 0 -1.219 3.398 -2.218
38 H12 H H12 N N N 0 -1.628 4.443 -0.819
39 H13 H H13 N N N 0 0.933 3.569 -1.152
40 H14 H H14 N N N 0 0.212 3.594 0.493
41 H15 H H15 N N N 0 0.435 1.238 -1.459
42 H16 H H16 N N N 0 2.925 -0.561 1.709
43 H17 H H17 N N N 0 3.409 1.117 2.055
44 H18 H H18 N N N 0 7.691 0.754 -0.35
45 H19 H H19 N N N 0 -4.188 -1.434 1.846
46 H20 H H20 N N N 0 -2.736 -2.103 1.387
47 H22 H H22 N N N 0 -3.588 0.682 0.93
48 H23 H H23 N N N 0 2.684 0.943 -0.669



QKE : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.55 N N
2 C11 C12 C C sing 1.55 N N
3 C10 C9 C C sing 1.54 N N
4 O1 C13 O C doub 1.21 N N
5 C14 N2 C N sing 1.47 N N
6 C14 C15 C C sing 1.51 N N
7 C13 N2 C N sing 1.35 N N
8 C13 C12 C C sing 1.51 N N
9 C9 N1 C N sing 1.47 N N
10 C12 N1 C N sing 1.47 N N
11 N1 C8 N C sing 1.35 N N
12 C15 C16 C C doub 1.34 N Y
13 C15 O2 C O sing 1.34 N Y
14 C16 C17 C C sing 1.41 N Y
15 O2 C18 O C sing 1.34 N Y
16 C8 O C O doub 1.21 N N
17 C8 C C C sing 1.51 N N
18 N C N C sing 1.47 N N
19 C C1 C C sing 1.53 N N
20 C17 C18 C C doub 1.35 N Y
21 C18 CL C CL sing 1.74 N N
22 C7 C6 C C doub 1.38 N Y
23 C7 C2 C C sing 1.38 N Y
24 C6 C5 C C sing 1.38 N Y
25 C1 C2 C C sing 1.51 N N
26 C2 C3 C C doub 1.38 N Y
27 C5 C4 C C doub 1.38 N Y
28 C3 C4 C C sing 1.38 N Y
29 C4 H1 C H sing 1.08 N N
30 C7 H2 C H sing 1.08 N N
31 C6 H3 C H sing 1.08 N N
32 C9 H4 C H sing 1.09 N N
33 C9 H5 C H sing 1.09 N N
34 C16 H6 C H sing 1.08 N N
35 C1 H7 C H sing 1.09 N N
36 C1 H8 C H sing 1.09 N N
37 C3 H9 C H sing 1.08 N N
38 C5 H10 C H sing 1.08 N N
39 C10 H11 C H sing 1.09 N N
40 C10 H12 C H sing 1.09 N N
41 C11 H13 C H sing 1.09 N N
42 C11 H14 C H sing 1.09 N N
43 C12 H15 C H sing 1.09 N N
44 C14 H16 C H sing 1.09 N N
45 C14 H17 C H sing 1.09 N N
46 C17 H18 C H sing 1.08 N N
47 N H19 N H sing 1.01 N N
48 N H20 N H sing 1.01 N N
49 C H22 C H sing 1.09 N N
50 N2 H23 N H sing 0.97 N N



QKE : Used in PDB Entries

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