Chemical Components in the PDB

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M96 : Summary

Code

M96

One-letter code

X

Molecule name

(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Formula

C7 H14 O5

Formal charge

0

Molecular weight

178.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(C(C1O)O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)CO

IUPAC InChI

InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1

IUPAC InChI key

TVKYRGWJELUGNG-BIVRFLNRSA-N
M96

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-06

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned



M96 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 S N N 0 -0.554 1.755 0.08
2 O1 O O1 N N N 0 -0.41 1.94 1.489
3 C7 C C2 N N N 0 0.763 1.24 -0.504
4 C5 C C3 R N N 0 1.125 -0.094 0.152
5 C6 C C4 N N N 0 2.442 -0.61 -0.432
6 O6 O O2 N N N 0 3.5 0.283 -0.08
7 C4 C C5 R N N 0 0.015 -1.112 -0.118
8 O4 O O3 N N N 0 0.352 -2.359 0.494
9 C3 C C6 S N N 0 -1.303 -0.597 0.465
10 O3 O O4 N N N 0 -2.339 -1.548 0.213
11 C2 C C7 R N N 0 -1.664 0.737 -0.19
12 O2 O O5 N N N 0 -1.808 0.552 -1.6
13 H1 H H1 N N N 0 -0.811 2.706 -0.387
14 H2 H H2 N N N 0 -1.208 2.266 1.927
15 H3 H H3 N N N 0 0.654 1.098 -1.579
16 H4 H H4 N N N 0 1.554 1.965 -0.312
17 H5 H H5 N N N 0 1.234 0.047 1.227
18 H6 H H6 N N N 0 2.654 -1.601 -0.031
19 H7 H H7 N N N 0 2.36 -0.667 -1.518
20 H8 H H8 N N N 0 4.367 0.019 -0.418
21 H9 H H9 N N N 0 -0.095 -1.254 -1.194
22 H10 H H10 N N N 0 -0.309 -3.053 0.364
23 H11 H H11 N N N 0 -1.193 -0.456 1.541
24 H12 H H12 N N N 0 -3.205 -1.286 0.557
25 H13 H H13 N N N 0 -2.602 1.104 0.226
26 H14 H H14 N N N 0 -2.037 1.358 -2.081



M96 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C5 C C sing 1.53 N N
2 C6 O6 C O sing 1.43 N N
3 O1 C1 O C sing 1.43 N N
4 C7 C5 C C sing 1.53 N N
5 C7 C1 C C sing 1.53 N N
6 C5 C4 C C sing 1.53 N N
7 C1 C2 C C sing 1.53 N N
8 C4 O4 C O sing 1.43 N N
9 C4 C3 C C sing 1.53 N N
10 C2 C3 C C sing 1.53 N N
11 C2 O2 C O sing 1.43 N N
12 C3 O3 C O sing 1.43 N N
13 C1 H1 C H sing 1.09 N N
14 O1 H2 O H sing 0.97 N N
15 C7 H3 C H sing 1.09 N N
16 C7 H4 C H sing 1.09 N N
17 C5 H5 C H sing 1.09 N N
18 C6 H6 C H sing 1.09 N N
19 C6 H7 C H sing 1.09 N N
20 O6 H8 O H sing 0.97 N N
21 C4 H9 C H sing 1.09 N N
22 O4 H10 O H sing 0.97 N N
23 C3 H11 C H sing 1.09 N N
24 O3 H12 O H sing 0.97 N N
25 C2 H13 C H sing 1.09 N N
26 O2 H14 O H sing 0.97 N N



M96 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
M96 6fwm Open in New Window Bound ligand 1 1
M96 6fwo Open in New Window Bound ligand 1 1
M96 6zbx Open in New Window Bound ligand 2 1