Chemical Components in the PDB

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NZW : Summary

Code

NZW

One-letter code

X

Molecule name

~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide

Formula

C26 H28 N4 O4

Formal charge

0

Molecular weight

460.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3

IUPAC InChI

InChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1

IUPAC InChI key

IDGCNZPXOHCQRJ-SBUREZEXSA-N
NZW

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-13

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned



NZW : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 -6.014 1.49 1.28
2 C6 C C2 N Y N 0 -7.392 1.562 1.209
3 C4 C C3 N Y N 0 -5.282 1.118 0.168
4 C3 C C4 N Y N 0 -5.926 0.818 -1.018
5 C2 C C5 N Y N 0 -7.304 0.888 -1.094
6 C1 C C6 N Y N 0 -8.041 1.255 0.023
7 C9 C C7 N N N 0 -2.131 -0.702 -0.177
8 C14 C C8 N N N 0 0.782 -1.633 -0.387
9 C13 C C9 N N N 0 -0.509 -3.727 0.118
10 C19 C C10 N Y N 0 7.753 -0.005 0.844
11 C11 C C11 N N N 0 -2.645 -3.073 -0.766
12 C10 C C12 S N N 0 -1.648 -1.909 -0.941
13 C20 C C13 N Y N 0 7.486 1.249 0.263
14 C22 C C14 N Y N 0 8.196 3.426 -0.426
15 C23 C C15 N Y N 0 6.91 3.705 -0.887
16 O3 O O1 N N N 0 4.56 -2.639 1.061
17 C16 C C16 N N N 0 4.356 -1.552 0.559
18 C17 C C17 N Y N 0 5.456 -0.564 0.456
19 N3 N N1 N Y N 0 5.217 0.612 -0.092
20 C25 C C18 N Y N 0 6.176 1.53 -0.205
21 C24 C C19 N Y N 0 5.912 2.786 -0.785
22 C21 C C20 N Y N 0 8.49 2.223 0.14
23 C18 C C21 N Y N 0 6.73 -0.906 0.933
24 N2 N N2 N N N 0 3.128 -1.244 0.096
25 C15 C C22 N N N 0 2.04 -2.22 0.198
26 O2 O O2 N N N 0 0.793 -0.51 -0.845
27 N1 N N3 N N N 0 -0.355 -2.356 -0.403
28 C12 C C23 N N N 0 -1.717 -4.312 -0.656
29 O1 O O3 N N N 0 -1.458 -0.244 0.722
30 N N N4 N N N 0 -3.31 -0.132 -0.494
31 C7 C C24 S N N 0 -3.779 1.041 0.248
32 C8 C C25 N N N 0 -3.171 2.306 -0.361
33 O O O4 N N N 0 -9.396 1.325 -0.05
34 C C C26 N N N 0 -10.09 1.709 1.139
35 H1 H H1 N N N 0 -5.508 1.729 2.204
36 H2 H H2 N N N 0 -7.963 1.856 2.078
37 H3 H H3 N N N 0 -5.352 0.533 -1.887
38 H4 H H4 N N N 0 -7.807 0.653 -2.02
39 H5 H H5 N N N 0 0.389 -4.312 -0.083
40 H6 H H6 N N N 0 -0.717 -3.707 1.188
41 H7 H H7 N N N 0 8.74 -0.25 1.205
42 H8 H H8 N N N 0 -3.23 -2.947 0.145
43 H9 H H9 N N N 0 -3.3 -3.155 -1.634
44 H10 H H10 N N N 0 -1.547 -1.662 -1.998
45 H11 H H11 N N N 0 8.969 4.174 -0.52
46 H12 H H12 N N N 0 6.702 4.667 -1.332
47 H13 H H13 N N N 0 4.922 3.019 -1.147
48 H14 H H14 N N N 0 9.49 2.02 0.493
49 H15 H H15 N N N 0 6.903 -1.879 1.368
50 H16 H H16 N N N 0 2.964 -0.376 -0.305
51 H17 H H17 N N N 0 1.872 -2.468 1.246
52 H18 H H18 N N N 0 2.31 -3.123 -0.35
53 H19 H H19 N N N 0 -1.416 -4.664 -1.642
54 H20 H H20 N N N 0 -2.196 -5.109 -0.087
55 H21 H H21 N N N 0 -3.848 -0.498 -1.214
56 H22 H H22 N N N 0 -3.474 0.957 1.291
57 H23 H H23 N N N 0 -2.083 2.251 -0.303
58 H24 H H24 N N N 0 -3.475 2.391 -1.404
59 H25 H H25 N N N 0 -3.519 3.179 0.192
60 H26 H H26 N N N 0 -9.876 0.994 1.932
61 H27 H H27 N N N 0 -9.762 2.702 1.446
62 H28 H H28 N N N 0 -11.163 1.726 0.944



NZW : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C doub 1.36 N Y
2 C22 C23 C C sing 1.39 N Y
3 C21 C20 C C sing 1.4 N Y
4 C23 C24 C C doub 1.36 N Y
5 C20 C19 C C doub 1.41 N Y
6 C20 C25 C C sing 1.42 N Y
7 C19 C18 C C sing 1.37 N Y
8 C24 C25 C C sing 1.41 N Y
9 C25 N3 C N doub 1.33 N Y
10 C18 C17 C C doub 1.4 N Y
11 N3 C17 N C sing 1.32 N Y
12 C17 C16 C C sing 1.48 N N
13 C16 O3 C O doub 1.21 N N
14 C16 N2 C N sing 1.35 N N
15 N2 C15 N C sing 1.47 N N
16 C15 C14 C C sing 1.51 N N
17 O2 C14 O C doub 1.21 N N
18 C14 N1 C N sing 1.35 N N
19 O1 C9 O C doub 1.21 N N
20 C3 C2 C C doub 1.38 N Y
21 C3 C4 C C sing 1.38 N Y
22 C7 C8 C C sing 1.53 N N
23 C7 N C N sing 1.47 N N
24 C7 C4 C C sing 1.51 N N
25 N1 C13 N C sing 1.47 N N
26 N1 C10 N C sing 1.47 N N
27 C9 N C N sing 1.35 N N
28 C9 C10 C C sing 1.51 N N
29 C2 C1 C C sing 1.39 N Y
30 C13 C12 C C sing 1.55 N N
31 C4 C5 C C doub 1.38 N Y
32 C10 C11 C C sing 1.54 N N
33 C12 C11 C C sing 1.55 N N
34 C1 O C O sing 1.36 N N
35 C1 C6 C C doub 1.39 N Y
36 C5 C6 C C sing 1.38 N Y
37 O C O C sing 1.43 N N
38 C5 H1 C H sing 1.08 N N
39 C6 H2 C H sing 1.08 N N
40 C3 H3 C H sing 1.08 N N
41 C2 H4 C H sing 1.08 N N
42 C13 H5 C H sing 1.09 N N
43 C13 H6 C H sing 1.09 N N
44 C19 H7 C H sing 1.08 N N
45 C11 H8 C H sing 1.09 N N
46 C11 H9 C H sing 1.09 N N
47 C10 H10 C H sing 1.09 N N
48 C22 H11 C H sing 1.08 N N
49 C23 H12 C H sing 1.08 N N
50 C24 H13 C H sing 1.08 N N
51 C21 H14 C H sing 1.08 N N
52 C18 H15 C H sing 1.08 N N
53 N2 H16 N H sing 0.97 N N
54 C15 H17 C H sing 1.09 N N
55 C15 H18 C H sing 1.09 N N
56 C12 H19 C H sing 1.09 N N
57 C12 H20 C H sing 1.09 N N
58 N H21 N H sing 0.97 N N
59 C7 H22 C H sing 1.09 N N
60 C8 H23 C H sing 1.09 N N
61 C8 H24 C H sing 1.09 N N
62 C8 H25 C H sing 1.09 N N
63 C H26 C H sing 1.09 N N
64 C H27 C H sing 1.09 N N
65 C H28 C H sing 1.09 N N



NZW : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NZW 6tw4 Open in New Window Bound ligand 1 1
NZW 6xtw Open in New Window Bound ligand 1 1