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SUB : Summary
Code
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SUB
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One-letter code
|
X
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Molecule name
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3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
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Systematic names
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Formula
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C23 H28 N2 O5 S2
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Formal charge
|
0
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Molecular weight
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476.609 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C |
SMILES
|
CACTVS |
3.341 |
CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2[S](=O)(=O)c3ccc(C)cc3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(cc3)C |
Canonical SMILES
|
CACTVS |
3.341 |
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C |
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IUPAC InChI | InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1 |
IUPAC InChI key | NDDSSAGSYFVBTG-SFTDATJTSA-N |
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wwPDB Information |
Atom count
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60 (32 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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L-PEPTIDE LINKING
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Type code
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ATOMP
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Is modified
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Yes
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Standard parent
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UNK
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Defined at
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2001-10-18
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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SUB : Atoms of Molecule
Total Number of Atoms: 60
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 |
-0.236 |
0.373 |
0.952 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-1.496 |
-0.072 |
1.13 |
3 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-2.561 |
0.36 |
0.223 |
4 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-4.642 |
3.545 |
0.462 |
5 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-3.677 |
-0.686 |
0.211 |
6 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-3.154 |
-1.973 |
-0.373 |
7 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.585 |
-2.925 |
0.451 |
8 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-2.104 |
-4.105 |
-0.085 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.193 |
-4.333 |
-1.446 |
10 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.763 |
-3.381 |
-2.27 |
11 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-3.247 |
-2.202 |
-1.733 |
12 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-4.108 |
2.273 |
0.009 |
13 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-2.667 |
2.207 |
1.683 |
14 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-3.115 |
1.681 |
0.692 |
15 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-5.755 |
3.997 |
-0.486 |
16 |
C13 |
C |
C13 |
N |
N |
N |
0 |
2.896 |
-1.593 |
1.876 |
17 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.015 |
1.132 |
0.04 |
18 |
C14 |
C |
C14 |
N |
N |
N |
0 |
3.854 |
-0.509 |
2.377 |
19 |
S1 |
S |
S1 |
N |
N |
N |
0 |
2.961 |
0.606 |
3.496 |
20 |
C15 |
C |
C15 |
N |
N |
N |
0 |
1.63 |
1.152 |
2.387 |
21 |
C16 |
C |
C16 |
R |
N |
N |
0 |
0.86 |
-0.072 |
1.885 |
22 |
N2 |
N |
N2 |
N |
N |
N |
0 |
1.774 |
-0.967 |
1.173 |
23 |
S2 |
S |
S2 |
N |
N |
N |
0 |
1.536 |
-1.274 |
-0.437 |
24 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.262 |
0.054 |
-1.339 |
25 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
3.637 |
0.155 |
-1.434 |
26 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
4.206 |
1.197 |
-2.142 |
27 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
3.4 |
2.138 |
-2.755 |
28 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
2.024 |
2.036 |
-2.661 |
29 |
O4 |
O |
O4 |
N |
N |
N |
0 |
2.326 |
-2.418 |
-0.732 |
30 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
1.455 |
0.992 |
-1.956 |
31 |
O5 |
O |
O5 |
N |
N |
N |
0 |
0.135 |
-1.165 |
-0.648 |
32 |
C23 |
C |
C23 |
N |
N |
N |
0 |
4.02 |
3.274 |
-3.526 |
33 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-1.697 |
-0.679 |
1.86 |
34 |
H2 |
H |
H2 |
N |
N |
Y |
0 |
-2.158 |
0.473 |
-0.784 |
35 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-3.847 |
4.291 |
0.47 |
36 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-5.045 |
3.433 |
1.468 |
37 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
-4.02 |
-0.863 |
1.231 |
38 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
-4.508 |
-0.324 |
-0.394 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.515 |
-2.748 |
1.514 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.659 |
-4.849 |
0.559 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.817 |
-5.255 |
-1.865 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.832 |
-3.558 |
-3.333 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.692 |
-1.458 |
-2.377 |
44 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
-5.352 |
4.109 |
-1.493 |
45 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
-6.55 |
3.251 |
-0.495 |
46 |
H123 |
H |
3H12 |
N |
N |
N |
0 |
-6.156 |
4.952 |
-0.147 |
47 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
3.425 |
-2.259 |
1.194 |
48 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
2.519 |
-2.166 |
2.724 |
49 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
4.239 |
0.057 |
1.529 |
50 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
4.682 |
-0.975 |
2.911 |
51 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
2.059 |
1.685 |
1.539 |
52 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
0.953 |
1.812 |
2.929 |
53 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.423 |
-0.599 |
2.734 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.267 |
-0.58 |
-0.956 |
55 |
H19 |
H |
H19 |
N |
N |
N |
0 |
5.281 |
1.276 |
-2.216 |
56 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.394 |
2.771 |
-3.14 |
57 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.381 |
0.912 |
-1.882 |
58 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
4.153 |
2.977 |
-4.567 |
59 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
3.367 |
4.146 |
-3.477 |
60 |
H233 |
H |
3H23 |
N |
N |
N |
0 |
4.989 |
3.522 |
-3.092 |
SUB : Chemical Bonds
Total Number of Bonds: 62
SUB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
SUB |
1j4h |
Bound ligand
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1 |
1 |
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