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G53 : Summary
Code ![](/pdbe/static/images/help.png)
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G53
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C32 H39 N3 O10 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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657.731 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)C)=O)c5occ(n5)C(=O)OC |
SMILES
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CACTVS |
3.385 |
COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)c5nc(co5)C(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)c5nc(co5)C(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H39N3O10S/c1-20(2)16-35(46(39,40)23-11-9-22(10-12-23)29-33-26(18-43-29)30(37)41-3)17-27(36)25(15-21-7-5-4-6-8-21)34-32(38)45-28-19-44-31-24(28)13-14-42-31/h4-12,18,20,24-25,27-28,31,36H,13-17,19H2,1-3H3,(H,34,38)/t24-,25-,27+,28-,31+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JQOKXPZOASVDIX-FHDJBOIYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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85 (46 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-09-28
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Last modified at ![](/pdbe/static/images/help.png)
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2017-11-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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G53 : Atoms of Molecule
Total Number of Atoms: 85
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
5.247 |
-0.372 |
0.892 |
2 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
5.341 |
1.015 |
0.771 |
3 |
C4 |
C |
C3 |
N |
Y |
N |
0 |
4.204 |
1.791 |
0.871 |
4 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
2.974 |
1.197 |
1.09 |
5 |
N11 |
N |
N1 |
N |
N |
N |
0 |
0.806 |
2.203 |
-0.274 |
6 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
2.875 |
-0.178 |
1.212 |
7 |
C7 |
C |
C6 |
N |
Y |
N |
0 |
4.004 |
-0.965 |
1.114 |
8 |
S8 |
S |
S1 |
N |
N |
N |
0 |
1.528 |
2.195 |
1.216 |
9 |
O9 |
O |
O1 |
N |
N |
N |
0 |
0.641 |
1.508 |
2.088 |
10 |
O10 |
O |
O2 |
N |
N |
N |
0 |
1.976 |
3.523 |
1.452 |
11 |
C12 |
C |
C7 |
N |
N |
N |
0 |
1.066 |
3.302 |
-1.208 |
12 |
C13 |
C |
C8 |
N |
N |
N |
0 |
1.818 |
2.766 |
-2.428 |
13 |
C14 |
C |
C9 |
N |
N |
N |
0 |
2.016 |
3.895 |
-3.441 |
14 |
C15 |
C |
C10 |
N |
N |
N |
0 |
3.183 |
2.229 |
-1.991 |
15 |
C16 |
C |
C11 |
N |
N |
N |
0 |
-0.092 |
1.112 |
-0.659 |
16 |
C17 |
C |
C12 |
R |
N |
N |
0 |
-1.538 |
1.512 |
-0.361 |
17 |
O18 |
O |
O3 |
N |
N |
N |
0 |
-1.908 |
2.616 |
-1.19 |
18 |
C19 |
C |
C13 |
S |
N |
N |
0 |
-2.465 |
0.328 |
-0.645 |
19 |
N20 |
N |
N2 |
N |
N |
N |
0 |
-3.832 |
0.672 |
-0.247 |
20 |
C21 |
C |
C14 |
N |
N |
N |
0 |
-4.704 |
-0.303 |
0.078 |
21 |
O22 |
O |
O4 |
N |
N |
N |
0 |
-4.356 |
-1.467 |
0.041 |
22 |
O23 |
O |
O5 |
N |
N |
N |
0 |
-5.961 |
0.012 |
0.443 |
23 |
C24 |
C |
C15 |
R |
N |
N |
0 |
-6.846 |
-1.089 |
0.78 |
24 |
C25 |
C |
C16 |
N |
N |
N |
0 |
-6.778 |
-1.389 |
2.288 |
25 |
O26 |
O |
O6 |
N |
N |
N |
0 |
-8.071 |
-1.103 |
2.841 |
26 |
C27 |
C |
C17 |
R |
N |
N |
0 |
-9.044 |
-1.245 |
1.788 |
27 |
O28 |
O |
O7 |
N |
N |
N |
0 |
-10.127 |
-0.338 |
2.037 |
28 |
C29 |
C |
C18 |
N |
N |
N |
0 |
-9.854 |
0.939 |
1.451 |
29 |
C30 |
C |
C19 |
N |
N |
N |
0 |
-8.486 |
0.845 |
0.744 |
30 |
C31 |
C |
C20 |
S |
N |
N |
0 |
-8.315 |
-0.695 |
0.523 |
31 |
C32 |
C |
C21 |
N |
N |
N |
0 |
-2.434 |
0.005 |
-2.14 |
32 |
C33 |
C |
C22 |
N |
Y |
N |
0 |
-4.597 |
-1.13 |
-2.688 |
33 |
C34 |
C |
C23 |
N |
Y |
N |
0 |
-5.343 |
-2.267 |
-2.934 |
34 |
C35 |
C |
C24 |
N |
Y |
N |
0 |
-4.741 |
-3.511 |
-2.894 |
35 |
C36 |
C |
C25 |
N |
Y |
N |
0 |
-3.393 |
-3.617 |
-2.607 |
36 |
C37 |
C |
C26 |
N |
Y |
N |
0 |
-2.647 |
-2.48 |
-2.362 |
37 |
C38 |
C |
C27 |
N |
Y |
N |
0 |
-3.249 |
-1.236 |
-2.402 |
38 |
C39 |
C |
C28 |
N |
Y |
N |
0 |
6.46 |
-1.211 |
0.78 |
39 |
O40 |
O |
O8 |
N |
Y |
N |
0 |
6.494 |
-2.552 |
0.874 |
40 |
C41 |
C |
C29 |
N |
Y |
N |
0 |
7.766 |
-2.951 |
0.721 |
41 |
C42 |
C |
C30 |
N |
Y |
N |
0 |
8.518 |
-1.83 |
0.532 |
42 |
N43 |
N |
N3 |
N |
Y |
N |
0 |
7.673 |
-0.767 |
0.569 |
43 |
C44 |
C |
C31 |
N |
N |
N |
0 |
9.975 |
-1.781 |
0.317 |
44 |
O45 |
O |
O9 |
N |
N |
N |
0 |
10.622 |
-2.81 |
0.306 |
45 |
O46 |
O |
O10 |
N |
N |
N |
0 |
10.589 |
-0.596 |
0.132 |
46 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.912 |
-0.635 |
1.383 |
47 |
C47 |
C |
C32 |
N |
N |
N |
0 |
12.026 |
-0.624 |
-0.074 |
48 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.3 |
1.48 |
0.6 |
49 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.275 |
2.865 |
0.777 |
50 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.925 |
-2.038 |
1.208 |
51 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.12 |
3.738 |
-1.528 |
52 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.67 |
4.063 |
-0.714 |
53 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.242 |
1.963 |
-2.887 |
54 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.043 |
1.339 |
-1.378 |
55 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.592 |
4.699 |
-2.983 |
56 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.552 |
3.514 |
-4.311 |
57 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.044 |
4.278 |
-3.753 |
58 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.772 |
1.975 |
-2.872 |
59 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.704 |
2.991 |
-1.412 |
60 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.017 |
0.91 |
-1.724 |
61 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.161 |
0.216 |
-0.091 |
62 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-1.627 |
1.8 |
0.687 |
63 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.852 |
2.431 |
-2.138 |
64 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.129 |
-0.54 |
-0.078 |
65 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.025 |
-0.757 |
2.758 |
66 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.11 |
1.6 |
-0.218 |
67 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-6.583 |
-1.976 |
0.204 |
68 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.532 |
-2.439 |
2.446 |
69 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-9.381 |
-2.274 |
1.666 |
70 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-10.629 |
1.186 |
0.725 |
71 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-9.818 |
1.702 |
2.228 |
72 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-8.506 |
1.372 |
-0.21 |
73 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-7.693 |
1.232 |
1.384 |
74 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-8.72 |
-1.053 |
-0.423 |
75 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-2.853 |
0.84 |
-2.701 |
76 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-1.404 |
-0.164 |
-2.454 |
77 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-5.067 |
-0.158 |
-2.724 |
78 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-6.397 |
-2.184 |
-3.158 |
79 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-5.324 |
-4.399 |
-3.085 |
80 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-2.923 |
-4.589 |
-2.575 |
81 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-1.593 |
-2.562 |
-2.138 |
82 |
H36 |
H |
H36 |
N |
N |
N |
0 |
8.126 |
-3.969 |
0.744 |
83 |
H37 |
H |
H37 |
N |
N |
N |
0 |
12.509 |
-1.072 |
0.795 |
84 |
H38 |
H |
H38 |
N |
N |
N |
0 |
12.255 |
-1.214 |
-0.961 |
85 |
H39 |
H |
H39 |
N |
N |
N |
0 |
12.394 |
0.394 |
-0.209 |
G53 : Chemical Bonds
Total Number of Bonds: 89
G53 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
G53 |
6b4n ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724124193008) |
Bound ligand
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1 |
1 |
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