Chemical Components in the PDB

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H95 : Summary

Code

H95

One-letter code

X

Molecule name

(2~{S},5~{R})-hexane-2,5-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},5~{R})-hexane-2,5-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)CC[CH](C)O
SMILES OpenEye OEToolkits 2.0.6 CC(CCC(C)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CC[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC[C@H](C)O)O

IUPAC InChI

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+

IUPAC InChI key

OHMBHFSEKCCCBW-OLQVQODUSA-N
H95

wwPDB Information

Atom count

22 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-30

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned



H95 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 2.991 -0.995 0.056
2 C02 C C2 S N N 0 1.894 -0.006 -0.344
3 C03 C C3 N N N 0 0.559 -0.458 0.251
4 C04 C C4 N N N 0 -0.559 0.458 -0.251
5 C05 C C5 R N N 0 -1.894 0.006 0.344
6 C06 C C6 N N N 0 -2.991 0.995 -0.056
7 O07 O O1 N N N 0 -2.221 -1.294 -0.151
8 O08 O O2 N N N 0 2.221 1.294 0.151
9 H012 H H1 N N N 0 3.943 -0.673 -0.368
10 H011 H H2 N N N 0 3.071 -1.029 1.142
11 H013 H H3 N N N 0 2.742 -1.987 -0.322
12 H021 H H4 N N N 0 1.815 0.028 -1.431
13 H032 H H5 N N N 0 0.353 -1.484 -0.056
14 H031 H H6 N N N 0 0.61 -0.407 1.338
15 H042 H H7 N N N 0 -0.353 1.484 0.056
16 H041 H H8 N N N 0 -0.61 0.407 -1.338
17 H051 H H9 N N N 0 -1.815 -0.028 1.431
18 H063 H H10 N N N 0 -3.943 0.673 0.368
19 H062 H H11 N N N 0 -2.742 1.987 0.322
20 H061 H H12 N N N 0 -3.071 1.029 -1.142
21 H071 H H13 N N N 0 -3.057 -1.644 0.186
22 H081 H H14 N N N 0 3.057 1.644 -0.186



H95 : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C02 C C sing 1.53 N N
2 C02 O08 C O sing 1.43 N N
3 C02 C03 C C sing 1.53 N N
4 C06 C05 C C sing 1.53 N N
5 C05 C04 C C sing 1.53 N N
6 C05 O07 C O sing 1.43 N N
7 C03 C04 C C sing 1.53 N N
8 C01 H012 C H sing 1.09 N N
9 C01 H011 C H sing 1.09 N N
10 C01 H013 C H sing 1.09 N N
11 C02 H021 C H sing 1.09 N N
12 C03 H032 C H sing 1.09 N N
13 C03 H031 C H sing 1.09 N N
14 C04 H042 C H sing 1.09 N N
15 C04 H041 C H sing 1.09 N N
16 C05 H051 C H sing 1.09 N N
17 C06 H063 C H sing 1.09 N N
18 C06 H062 C H sing 1.09 N N
19 C06 H061 C H sing 1.09 N N
20 O07 H071 O H sing 0.97 N N
21 O08 H081 O H sing 0.97 N N



H95 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H95 6ibb Open in New Window Bound ligand 1 1