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96O : Summary

Code

96O

One-letter code

X

Molecule name

(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside

Synonyms

(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside
(1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside
(1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]oxane-3,4,5-triol

Formula

C10 H17 N3 O6

Formal charge

0

Molecular weight

275.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O
SMILES CACTVS 3.385 Cn1cc(CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nn1)COC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nn1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C10H17N3O6/c1-13-2-5(11-12-13)4-18-10-9(17)8(16)7(15)6(3-14)19-10/h2,6-10,14-17H,3-4H2,1H3/t6-,7-,8+,9+,10+/m1/s1

IUPAC InChI key

GTGCGDYGALMCDQ-ZJDVBMNYSA-N
96O

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

MAN

Defined at

2018-01-25

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



96O : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C13 S N N 0 2.605 -0.078 0.877
2 C5 C C15 R N N 0 1.684 1.048 0.4
3 C01 C C01 N N N 0 -4.93 -1.316 1.638
4 N02 N N02 N Y N 0 -4.206 -0.519 0.644
5 N03 N N03 N Y N 0 -4.7 0.443 -0.055
6 N04 N N04 N Y N 0 -3.799 0.933 -0.832
7 C05 C C05 N Y N 0 -2.654 0.269 -0.642
8 C06 C C06 N N N 0 -1.343 0.513 -1.343
9 O1 O O07 N N N 0 -0.364 -0.408 -0.857
10 C1 C C08 S N N 0 0.923 -0.261 -1.46
11 C2 C C09 S N N 0 1.813 -1.439 -1.058
12 O2 O O10 N N N 0 3.083 -1.321 -1.703
13 C3 C C11 S N N 0 2.008 -1.426 0.461
14 O3 O O12 N N N 0 2.898 -2.479 0.838
15 O4 O O14 N N N 0 2.725 -0.028 2.3
16 C6 C C16 N N N 0 2.303 2.4 0.759
17 O6 O O17 N N N 0 1.391 3.447 0.419
18 O5 O O18 N N N 0 1.52 0.96 -1.017
19 C19 C C19 N Y N 0 -2.904 -0.662 0.308
20 H4 H H1 N N N 0 3.589 0.04 0.424
21 H5 H H2 N N N 0 0.712 0.953 0.885
22 H3A H H3 N N N 0 -4.846 -0.841 2.615
23 H4A H H4 N N N 0 -5.98 -1.383 1.355
24 H5A H H5 N N N 0 -4.501 -2.317 1.683
25 H6 H H6 N N N 0 -1.473 0.372 -2.416
26 H7 H H7 N N N 0 -1.011 1.533 -1.148
27 H1 H H8 N N N 0 0.816 -0.24 -2.545
28 H2 H H9 N N N 0 1.338 -2.373 -1.357
29 HO2 H H10 N N Y 0 3.034 -1.317 -2.669
30 H3 H H11 N N N 0 1.046 -1.567 0.955
31 HO3 H H12 N N Y 0 2.582 -3.363 0.605
32 HO4 H H13 N N Y 0 3.293 -0.717 2.672
33 H61 H H14 N N N 0 2.511 2.432 1.828
34 H62 H H15 N N N 0 3.232 2.533 0.204
35 HO6 H H16 N N Y 0 1.719 4.334 0.619
36 H17 H H17 N N N 0 -2.204 -1.378 0.715



96O : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 O6 C O sing 1.43 N N
2 C6 C5 C C sing 1.53 N N
3 O4 C4 O C sing 1.43 N N
4 C5 C4 C C sing 1.53 N N
5 C5 O5 C O sing 1.43 N N
6 C4 C3 C C sing 1.53 N N
7 N03 N04 N N doub 1.29 N Y
8 N03 N02 N N sing 1.29 N Y
9 N04 C05 N C sing 1.34 N Y
10 O5 C1 O C sing 1.43 N N
11 N02 C01 N C sing 1.47 N N
12 N02 C19 N C sing 1.35 N Y
13 C3 O3 C O sing 1.43 N N
14 C3 C2 C C sing 1.53 N N
15 O1 C1 O C sing 1.43 N N
16 O1 C06 O C sing 1.43 N N
17 C05 C19 C C doub 1.35 N Y
18 C05 C06 C C sing 1.51 N N
19 C1 C2 C C sing 1.53 N N
20 C2 O2 C O sing 1.43 N N
21 C4 H4 C H sing 1.09 N N
22 C5 H5 C H sing 1.09 N N
23 C01 H3A C H sing 1.09 N N
24 C01 H4A C H sing 1.09 N N
25 C01 H5A C H sing 1.09 N N
26 C06 H6 C H sing 1.09 N N
27 C06 H7 C H sing 1.09 N N
28 C1 H1 C H sing 1.09 N N
29 C2 H2 C H sing 1.09 N N
30 O2 HO2 O H sing 0.97 N N
31 C3 H3 C H sing 1.09 N N
32 O3 HO3 O H sing 0.97 N N
33 O4 HO4 O H sing 0.97 N N
34 C6 H61 C H sing 1.09 N N
35 C6 H62 C H sing 1.09 N N
36 O6 HO6 O H sing 0.97 N N
37 C19 H17 C H sing 1.08 N N



96O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
96O 5z5l Open in New Window Bound ligand 1 1