Chemical Components in the PDB

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DQT : Summary

Code

DQT

One-letter code

X

Molecule name

methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside
OpenEye OEToolkits 1.7.2 [(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(4-methylphenyl)carbonylamino]-5-oxidanyl-oxan-3-yl] 4-methylbenzoate

Formula

C23 H27 N O7

Formal charge

0

Molecular weight

429.463 Da

SMILES

TypeProgramVersionDescriptor
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

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
DQT

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.43 N N
2 C1 C2 C C sing 1.53 N N
3 C1 O5 C O sing 1.43 N N
4 O1 CME O C sing 1.43 N N
5 C2 O2 C O sing 1.45 N N
6 C2 C3 C C sing 1.53 N N
7 O2 CA1 O C sing 1.35 N N
8 C3 N3 C N sing 1.47 N N
9 C3 C4 C C sing 1.53 N N
10 N3 CB1 N C sing 1.35 N N
11 C4 O4 C O sing 1.43 N N
12 C4 C5 C C sing 1.53 N N
13 C5 O5 C O sing 1.43 N N
14 C5 C6 C C sing 1.53 N N
15 C6 O6 C O sing 1.43 N N
16 CA1 OA1 C O doub 1.21 N N
17 CA1 CA2 C C sing 1.48 N N
18 CA2 CA3 C C doub 1.4 N Y
19 CA2 CA7 C C sing 1.4 N Y
20 CA3 CA4 C C sing 1.38 N Y
21 CA4 CA5 C C doub 1.38 N Y
22 CA5 CA6 C C sing 1.38 N Y
23 CA5 CA8 C C sing 1.51 N N
24 CA6 CA7 C C doub 1.38 N Y
25 CB1 OB1 C O doub 1.22 N N
26 CB1 CB2 C C sing 1.48 N N
27 CB2 CB3 C C doub 1.4 N Y
28 CB2 CB7 C C sing 1.4 N Y
29 CB3 CB4 C C sing 1.38 N Y
30 CB4 CB5 C C doub 1.38 N Y
31 CB5 CB6 C C sing 1.38 N Y
32 CB5 CB8 C C sing 1.51 N N
33 CB6 CB7 C C doub 1.38 N Y
34 C1 H1 C H sing 1.09 N N
35 C2 H2 C H sing 1.09 N N
36 C3 H3 C H sing 1.09 N N
37 N3 HN3 N H sing 0.97 N N
38 C4 H4 C H sing 1.09 N N
39 O4 HO4 O H sing 0.97 N N
40 C5 H5 C H sing 1.09 N N
41 C6 H6 C H sing 1.09 N N
42 C6 H6A C H sing 1.09 N N
43 O6 HO6 O H sing 0.97 N N
44 CA3 HA3 C H sing 1.08 N N
45 CA4 HA4 C H sing 1.08 N N
46 CA6 HA6 C H sing 1.08 N N
47 CA7 HA7 C H sing 1.08 N N
48 CA8 HA8 C H sing 1.09 N N
49 CA8 HA8A C H sing 1.09 N N
50 CA8 HA8B C H sing 1.09 N N
51 CB3 HB3 C H sing 1.08 N N
52 CB4 HB4 C H sing 1.08 N N
53 CB6 HB6 C H sing 1.08 N N
54 CB7 HB7 C H sing 1.08 N N
55 CB8 HB8 C H sing 1.09 N N
56 CB8 HB8A C H sing 1.09 N N
57 CB8 HB8B C H sing 1.09 N N
58 CME HME C H sing 1.09 N N
59 CME HMEA C H sing 1.09 N N
60 CME HMEB C H sing 1.09 N N



DQT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DQT 3t1m Open in New Window Bound ligand 1 1