|
DQT : Summary
Code
|
DQT
|
One-letter code
|
X
|
Molecule name
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methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside
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Systematic names
|
|
Formula
|
C23 H27 N O7
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Formal charge
|
0
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Molecular weight
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429.463 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO |
SMILES
|
CACTVS |
3.370 |
CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O |
Canonical SMILES
|
CACTVS |
3.370 |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O |
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IUPAC InChI | InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1 |
IUPAC InChI key | JAFWXWFXUIGQMJ-YCNIMBIBSA-N |
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wwPDB Information |
Atom count
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58 (31 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
|
Type code
|
HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2011-08-31
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Last modified at
|
2020-06-17
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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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DQT : Atoms of Molecule
Total Number of Atoms: 58
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
R |
N |
N |
0 |
-1.956 |
-2.146 |
-1.19 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.103 |
-1.515 |
-1.763 |
3 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-0.793 |
-1.152 |
-1.151 |
4 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.183 |
0.022 |
-0.391 |
5 |
C3 |
C |
C3 |
S |
N |
N |
0 |
0.414 |
-1.817 |
-0.481 |
6 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.508 |
-0.848 |
-0.371 |
7 |
C4 |
C |
C4 |
R |
N |
N |
0 |
0.01 |
-2.294 |
0.917 |
8 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-0.353 |
-1.169 |
1.719 |
9 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-1.184 |
-3.245 |
0.797 |
10 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-2.261 |
-2.574 |
0.139 |
11 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-1.632 |
-3.68 |
2.194 |
12 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-2.67 |
-4.655 |
2.079 |
13 |
CA1 |
C |
CA1 |
N |
N |
N |
0 |
-1.754 |
1.032 |
-1.076 |
14 |
OA1 |
O |
OA1 |
N |
N |
N |
0 |
-1.921 |
0.934 |
-2.275 |
15 |
CA2 |
C |
CA2 |
N |
Y |
N |
0 |
-2.177 |
2.258 |
-0.368 |
16 |
CA3 |
C |
CA3 |
N |
Y |
N |
0 |
-2.769 |
3.306 |
-1.075 |
17 |
CA4 |
C |
CA4 |
N |
Y |
N |
0 |
-3.162 |
4.448 |
-0.408 |
18 |
CA5 |
C |
CA5 |
N |
Y |
N |
0 |
-2.971 |
4.556 |
0.958 |
19 |
CA6 |
C |
CA6 |
N |
Y |
N |
0 |
-2.385 |
3.52 |
1.665 |
20 |
CA7 |
C |
CA7 |
N |
Y |
N |
0 |
-1.992 |
2.371 |
1.011 |
21 |
CA8 |
C |
CA8 |
N |
N |
N |
0 |
-3.402 |
5.806 |
1.679 |
22 |
CB1 |
C |
CB1 |
N |
N |
N |
0 |
2.784 |
-1.278 |
-0.3 |
23 |
OB1 |
O |
OB1 |
N |
N |
N |
0 |
3.027 |
-2.469 |
-0.328 |
24 |
CB2 |
C |
CB2 |
N |
Y |
N |
0 |
3.888 |
-0.301 |
-0.189 |
25 |
CB3 |
C |
CB3 |
N |
Y |
N |
0 |
5.21 |
-0.742 |
-0.116 |
26 |
CB4 |
C |
CB4 |
N |
Y |
N |
0 |
6.235 |
0.175 |
-0.012 |
27 |
CB5 |
C |
CB5 |
N |
Y |
N |
0 |
5.956 |
1.529 |
0.019 |
28 |
CB6 |
C |
CB6 |
N |
Y |
N |
0 |
4.647 |
1.974 |
-0.054 |
29 |
CB7 |
C |
CB7 |
N |
Y |
N |
0 |
3.613 |
1.067 |
-0.163 |
30 |
CB8 |
C |
CB8 |
N |
N |
N |
0 |
7.081 |
2.525 |
0.133 |
31 |
CME |
C |
CME |
N |
N |
N |
0 |
-4.216 |
-2.392 |
-1.95 |
32 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.676 |
-3.009 |
-1.795 |
33 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.53 |
-0.857 |
-2.167 |
34 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.74 |
-2.668 |
-1.079 |
35 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
1.315 |
0.102 |
-0.349 |
36 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.848 |
-2.817 |
1.379 |
37 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
-0.621 |
-1.399 |
2.62 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.894 |
-4.122 |
0.219 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.786 |
-4.11 |
2.729 |
40 |
H6A |
H |
H6A |
N |
N |
N |
0 |
-2.006 |
-2.814 |
2.741 |
41 |
HO6 |
H |
HO6 |
N |
N |
N |
0 |
-3.003 |
-4.977 |
2.928 |
42 |
HA3 |
H |
HA3 |
N |
N |
N |
0 |
-2.919 |
3.224 |
-2.141 |
43 |
HA4 |
H |
HA4 |
N |
N |
N |
0 |
-3.62 |
5.26 |
-0.954 |
44 |
HA6 |
H |
HA6 |
N |
N |
N |
0 |
-2.238 |
3.611 |
2.731 |
45 |
HA7 |
H |
HA7 |
N |
N |
N |
0 |
-1.539 |
1.561 |
1.565 |
46 |
HA8 |
H |
HA8 |
N |
N |
N |
0 |
-4.433 |
5.695 |
2.016 |
47 |
HA8A |
H |
HA8A |
N |
N |
N |
0 |
-2.754 |
5.971 |
2.541 |
48 |
HA8B |
H |
HA8B |
N |
N |
N |
0 |
-3.331 |
6.659 |
1.004 |
49 |
HB3 |
H |
HB3 |
N |
N |
N |
0 |
5.43 |
-1.8 |
-0.139 |
50 |
HB4 |
H |
HB4 |
N |
N |
N |
0 |
7.259 |
-0.166 |
0.045 |
51 |
HB6 |
H |
HB6 |
N |
N |
N |
0 |
4.436 |
3.032 |
-0.029 |
52 |
HB7 |
H |
HB7 |
N |
N |
N |
0 |
2.592 |
1.416 |
-0.224 |
53 |
HB8 |
H |
HB8 |
N |
N |
N |
0 |
7.422 |
2.803 |
-0.864 |
54 |
HB8A |
H |
HB8A |
N |
N |
N |
0 |
6.728 |
3.413 |
0.657 |
55 |
HB8B |
H |
HB8B |
N |
N |
N |
0 |
7.906 |
2.079 |
0.688 |
56 |
HME |
H |
HME |
N |
N |
N |
0 |
-4.521 |
-2.803 |
-0.988 |
57 |
HMEA |
H |
HMEA |
N |
N |
N |
0 |
-5.045 |
-1.837 |
-2.388 |
58 |
HMEB |
H |
HMEB |
N |
N |
N |
0 |
-3.929 |
-3.205 |
-2.618 |
DQT : Chemical Bonds
Total Number of Bonds: 60
DQT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
DQT |
3t1m |
Bound ligand
|
1 |
1 |
|