Chemical Components in the PDB

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NRZ : Summary

Code

NRZ

One-letter code

X

Molecule name

(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

Formula

C20 H24 N2 O4 S

Formal charge

0

Molecular weight

388.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)Nc3cc(C)cc(C)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)OC)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)Nc3cc(C)cc(C)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)OC)C

IUPAC InChI

InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1

IUPAC InChI key

NHPQGZOBHSVTAQ-IBGZPJMESA-N
NRZ

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-12

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned



NRZ : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -6.865 2.249 0.762
2 C10 C C2 N N N 0 0.471 -3.385 1.243
3 C11 C C3 S N N 0 0.193 -1.889 0.953
4 C12 C C4 N N N 0 1.43 -1.222 0.407
5 C13 C C5 N Y N 0 3.248 0.29 0.663
6 C14 C C6 N Y N 0 3.219 0.71 -0.66
7 C15 C C7 N Y N 0 4.286 1.413 -1.184
8 C16 C C8 N Y N 0 5.383 1.699 -0.392
9 C17 C C9 N Y N 0 5.415 1.282 0.926
10 C18 C C10 N Y N 0 4.351 0.58 1.456
11 C19 C C11 N N N 0 6.613 1.596 1.786
12 C2 C C12 N Y N 0 -4.529 1.834 0.617
13 C20 C C13 N N N 0 4.255 1.868 -2.62
14 C3 C C14 N Y N 0 -3.208 2.107 0.944
15 C4 C C15 N Y N 0 -2.192 1.34 0.408
16 C5 C C16 N Y N 0 -2.49 0.302 -0.454
17 C6 C C17 N Y N 0 -3.805 0.028 -0.783
18 C7 C C18 N Y N 0 -4.825 0.788 -0.244
19 C8 C C19 N N N 0 -1.62 -3.158 0.043
20 C9 C C20 N N N 0 -0.956 -3.988 1.162
21 N1 N N1 N N N 0 -0.877 -1.893 -0.061
22 N2 N N2 N N N 0 2.166 -0.417 1.199
23 O1 O O1 N N N 0 -5.53 2.587 1.143
24 O2 O O2 N N N 0 -1.724 -1.294 -2.3
25 O3 O O3 N N N 0 -0.036 0.152 -1.156
26 O4 O O4 N N N 0 1.762 -1.41 -0.744
27 S1 S S1 N N N 0 -1.192 -0.675 -1.137
28 H2 H H1 N N N 0 -6.968 2.34 -0.319
29 H1 H H2 N N N 0 -7.08 1.224 1.063
30 H3 H H3 N N N 0 -7.565 2.926 1.252
31 H12 H H4 N N N 0 1.121 -3.817 0.481
32 H13 H H5 N N N 0 0.896 -3.519 2.238
33 H14 H H6 N N N 0 -0.141 -1.383 1.858
34 H16 H H7 N N N 0 2.363 0.486 -1.279
35 H17 H H8 N N N 0 6.216 2.249 -0.804
36 H18 H H9 N N N 0 4.377 0.255 2.486
37 H19 H H10 N N N 0 6.463 2.554 2.283
38 H20 H H11 N N N 0 6.737 0.813 2.534
39 H21 H H12 N N N 0 7.505 1.646 1.161
40 H23 H H13 N N N 0 3.808 2.861 -2.677
41 H24 H H14 N N N 0 5.272 1.905 -3.011
42 H22 H H15 N N N 0 3.663 1.169 -3.21
43 H4 H H16 N N N 0 -2.975 2.919 1.618
44 H5 H H17 N N N 0 -1.164 1.553 0.662
45 H6 H H18 N N N 0 -4.035 -0.787 -1.453
46 H7 H H19 N N N 0 -5.852 0.574 -0.501
47 H8 H H20 N N N 0 -1.565 -3.699 -0.902
48 H9 H H21 N N N 0 -2.661 -2.957 0.295
49 H11 H H22 N N N 0 -0.915 -5.042 0.887
50 H10 H H23 N N N 0 -1.485 -3.855 2.106
51 H15 H H24 N N N 0 1.946 -0.329 2.139



NRZ : 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 C10 C9 C C sing 1.55 N N
2 C10 C11 C C sing 1.55 N N
3 C9 C8 C C sing 1.54 N N
4 C11 C12 C C sing 1.51 N N
5 C11 N1 C N sing 1.47 N N
6 C8 N1 C N sing 1.47 N N
7 C12 O4 C O doub 1.21 N N
8 C12 N2 C N sing 1.35 N N
9 N1 S1 N S sing 1.66 N N
10 N2 C13 N C sing 1.4 N N
11 C13 C18 C C doub 1.39 N Y
12 C13 C14 C C sing 1.39 N Y
13 C18 C17 C C sing 1.38 N Y
14 C14 C15 C C doub 1.38 N Y
15 C17 C19 C C sing 1.51 N N
16 C17 C16 C C doub 1.38 N Y
17 C15 C16 C C sing 1.38 N Y
18 C15 C20 C C sing 1.51 N N
19 S1 O2 S O doub 1.42 N N
20 S1 C5 S C sing 1.76 N N
21 S1 O3 S O doub 1.42 N N
22 C6 C7 C C doub 1.38 N Y
23 C6 C5 C C sing 1.38 N Y
24 C7 C2 C C sing 1.39 N Y
25 C5 C4 C C doub 1.38 N Y
26 C1 O1 C O sing 1.43 N N
27 C2 O1 C O sing 1.36 N N
28 C2 C3 C C doub 1.39 N Y
29 C4 C3 C C sing 1.38 N Y
30 C1 H2 C H sing 1.09 N N
31 C1 H1 C H sing 1.09 N N
32 C1 H3 C H sing 1.09 N N
33 C10 H12 C H sing 1.09 N N
34 C10 H13 C H sing 1.09 N N
35 C11 H14 C H sing 1.09 N N
36 C14 H16 C H sing 1.08 N N
37 C16 H17 C H sing 1.08 N N
38 C18 H18 C H sing 1.08 N N
39 C19 H19 C H sing 1.09 N N
40 C19 H20 C H sing 1.09 N N
41 C19 H21 C H sing 1.09 N N
42 C20 H23 C H sing 1.09 N N
43 C20 H24 C H sing 1.09 N N
44 C20 H22 C H sing 1.09 N N
45 C3 H4 C H sing 1.08 N N
46 C4 H5 C H sing 1.08 N N
47 C6 H6 C H sing 1.08 N N
48 C7 H7 C H sing 1.08 N N
49 C8 H8 C H sing 1.09 N N
50 C8 H9 C H sing 1.09 N N
51 C9 H11 C H sing 1.09 N N
52 C9 H10 C H sing 1.09 N N
53 N2 H15 N H sing 0.97 N N



NRZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NRZ 6tp4 Open in New Window Bound ligand 1 1