Chemical Components in the PDB

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UV2 : Summary

Code

UV2

One-letter code

X

Molecule name

(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-(2-phenylsulfanylethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C22 H33 N3 O8 S2

Formal charge

0

Molecular weight

531.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCCSc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCSc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCCSc2ccccc2

IUPAC InChI

InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1

IUPAC InChI key

AUIXPEVQDXBTHO-QUJKESNLSA-N
UV2

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-26

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned



UV2 : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.481 0.232 0.222
2 C7 C C1 N N N 0 -1.901 -0.188 0.035
3 C8 C C2 S N N 0 -4.271 -0.53 -0.417
4 N2 N N2 N N N 0 -3.155 -0.326 0.51
5 C9 C C3 N N N 0 -4.327 0.631 -1.412
6 O1 O O1 N N N 0 1.683 -0.271 2.021
7 C1 C C4 N N N 0 1.659 0.01 0.839
8 O5 O O2 N N N 0 2.81 0.099 0.145
9 C5 C C5 N N N 0 -0.176 3.122 3.328
10 C6 C C6 N N N 0 -0.051 0.677 3.822
11 N3 N N3 N N N 0 -5.73 3.875 -1.351
12 C4 C C7 N N N 0 0.033 1.734 2.72
13 C2 C C9 S N N 0 -0.77 0.134 0.977
14 O4 O O3 N N N 0 -1.683 -0.323 -1.15
15 C3 C C8 N N N 0 -1.051 1.467 1.674
16 O3 O O4 N N N 0 -5.147 -2.032 -2.096
17 C10 C C10 S N N 0 -4.616 1.932 -0.661
18 C13 C C11 N N N 0 -6.032 1.893 -0.036
19 C11 C C12 N N N 0 -4.667 3.099 -1.622
20 C12 C C13 N N N 0 -6.491 3.358 -0.207
21 O2 O O5 N N N 0 -3.865 3.304 -2.509
22 C14 C C14 R N N 0 -4.069 -1.843 -1.177
23 C15 C C15 N N N 0 4.04 -0.153 0.874
24 C16 C C16 N N N 0 5.233 -0.006 -0.073
25 C17 C C17 N Y N 0 8.011 -0.11 -0.396
26 C18 C C18 N Y N 0 7.652 0.227 -1.696
27 C19 C C19 N Y N 0 8.627 0.397 -2.658
28 C20 C C20 N Y N 0 9.961 0.233 -2.329
29 C21 C C21 N Y N 0 10.322 -0.102 -1.037
30 C22 C C22 N Y N 0 9.352 -0.273 -0.069
31 S1 S S1 N N N 0 6.77 -0.32 0.837
32 S2 S S2 N N Y 0 -4.028 -3.223 -0.001
33 H1 H H1 N N N 0 0.463 0.46 -0.72
34 H2 H H2 N N N 0 -5.205 -0.575 0.142
35 H3 H H3 N N N 0 -3.319 -0.291 1.465
36 H4 H H4 N N N 0 -3.37 0.715 -1.927
37 H5 H H5 N N N 0 -5.117 0.448 -2.14
38 H6 H H6 N N N 0 0.596 3.313 4.074
39 H7 H H7 N N N 0 -0.117 3.876 2.543
40 H8 H H8 N N N 0 -1.157 3.168 3.802
41 H9 H H9 N N N 0 0.099 -0.312 3.389
42 H10 H H10 N N N 0 0.722 0.867 4.568
43 H11 H H11 N N N 0 -1.031 0.722 4.295
44 H12 H H12 N N N 0 -5.963 4.677 -1.846
45 H13 H H13 N N N 0 1.014 1.689 2.247
46 H14 H H14 N N N 0 -2.024 1.424 2.162
47 H18 H H18 N N N 0 -3.864 2.102 0.11
48 H15 H H15 N N N 0 -1.049 2.27 0.936
49 H16 H H16 N N N 0 -5.23 -1.33 -2.756
50 H17 H H17 N N N 0 -0.684 -0.655 1.724
51 H19 H H19 N N N 0 -6.682 1.213 -0.586
52 H20 H H20 N N N 0 -5.985 1.619 1.018
53 H21 H H21 N N N 0 -6.262 3.933 0.69
54 H22 H H22 N N N 0 -7.559 3.396 -0.419
55 H23 H H23 N N N 0 -3.128 -1.804 -1.725
56 H24 H H24 N N N 0 4.133 0.565 1.689
57 H25 H H25 N N N 0 4.021 -1.164 1.281
58 H26 H H26 N N N 0 5.14 -0.724 -0.888
59 H27 H H27 N N N 0 5.252 1.005 -0.48
60 H28 H H28 N N N 0 6.61 0.354 -1.953
61 H29 H H29 N N N 0 8.349 0.658 -3.668
62 H30 H H30 N N N 0 10.722 0.366 -3.084
63 H31 H H31 N N N 0 11.364 -0.23 -0.785
64 H32 H H32 N N N 0 9.635 -0.534 0.939
65 O6 O O6 N N Y 0 -2.83 -2.926 0.89
66 O7 O O7 N N Y 0 -5.142 -3.161 0.879
67 O8 O O8 N N Y 0 -3.682 -4.432 -0.662
68 H33 H H33 N N Y 0 -2.679 -3.588 1.579



UV2 : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C sing 1.53 N N
2 C18 C19 C C doub 1.38 N Y
3 C18 C17 C C sing 1.39 N Y
4 C4 C6 C C sing 1.53 N N
5 C4 C3 C C sing 1.53 N N
6 C19 C20 C C sing 1.38 N Y
7 S1 C17 S C sing 1.76 N N
8 S1 C16 S C sing 1.81 N N
9 C17 C22 C C doub 1.39 N Y
10 C20 C21 C C doub 1.38 N Y
11 C22 C21 C C sing 1.38 N Y
12 C3 C2 C C sing 1.53 N N
13 C16 C15 C C sing 1.53 N N
14 N1 C2 N C sing 1.46 N N
15 N1 C1 N C sing 1.35 N N
16 O5 C15 O C sing 1.45 N N
17 O5 C1 O C sing 1.35 N N
18 C2 C7 C C sing 1.51 N N
19 C1 O1 C O doub 1.22 N N
20 C7 O4 C O doub 1.21 N N
21 C7 N2 C N sing 1.35 N N
22 N2 C8 N C sing 1.47 N N
23 O3 C14 O C sing 1.43 N N
24 S2 C14 S C sing 1.81 N N
25 C8 C14 C C sing 1.53 N N
26 C8 C9 C C sing 1.53 N N
27 C9 C10 C C sing 1.53 N N
28 C10 C13 C C sing 1.55 N N
29 C10 C11 C C sing 1.51 N N
30 C13 C12 C C sing 1.54 N N
31 C12 N3 C N sing 1.47 N N
32 C11 O2 C O doub 1.21 N N
33 C11 N3 C N sing 1.34 N N
34 N1 H1 N H sing 0.97 N N
35 C8 H2 C H sing 1.09 N N
36 N2 H3 N H sing 0.97 N N
37 C9 H4 C H sing 1.09 N N
38 C9 H5 C H sing 1.09 N N
39 C5 H6 C H sing 1.09 N N
40 C5 H7 C H sing 1.09 N N
41 C5 H8 C H sing 1.09 N N
42 C6 H9 C H sing 1.09 N N
43 C6 H10 C H sing 1.09 N N
44 C6 H11 C H sing 1.09 N N
45 N3 H12 N H sing 0.97 N N
46 C4 H13 C H sing 1.09 N N
47 C3 H14 C H sing 1.09 N N
48 C3 H15 C H sing 1.09 N N
49 O3 H16 O H sing 0.97 N N
50 C2 H17 C H sing 1.09 N N
51 C10 H18 C H sing 1.09 N N
52 C13 H19 C H sing 1.09 N N
53 C13 H20 C H sing 1.09 N N
54 C12 H21 C H sing 1.09 N N
55 C12 H22 C H sing 1.09 N N
56 C14 H23 C H sing 1.09 N N
57 C15 H24 C H sing 1.09 N N
58 C15 H25 C H sing 1.09 N N
59 C16 H26 C H sing 1.09 N N
60 C16 H27 C H sing 1.09 N N
61 C18 H28 C H sing 1.08 N N
62 C19 H29 C H sing 1.08 N N
63 C20 H30 C H sing 1.08 N N
64 C21 H31 C H sing 1.08 N N
65 C22 H32 C H sing 1.08 N N
66 S2 O6 S O sing 1.52 N N
67 S2 O7 S O doub 1.42 N N
68 S2 O8 S O doub 1.42 N N
69 O6 H33 O H sing 0.97 N N



UV2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
UV2 8e63 Open in New Window Bound ligand 2 1
UV2 8e6e Open in New Window Bound ligand 1 1