Chemical Components in the PDB

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FHN : Summary

Code

FHN

One-letter code

X

Molecule name

(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium
OpenEye OEToolkits 1.6.1 (2S,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidin-1-ium-3,4,5-triol

Formula

C7 H16 N O5

Formal charge

1

Molecular weight

194.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(CO)[NH2+]C(C(O)C1O)CO
SMILES CACTVS 3.352 OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 C(C1C(C(C(C([NH2+]1)CO)O)O)O)O
Canonical SMILES CACTVS 3.352 OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O

IUPAC InChI

InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1

IUPAC InChI key

CLVUFWXGNIFGNC-UNTFVMJOSA-O
FHN

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FHN : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 2.671 0.985 0.632
2 C2 C C2 R N N 0 1.269 0.708 0.655
3 C3 C C3 N N N 0 0.62 1.25 -0.622
4 O3 O O3 N N N 0 0.759 2.672 -0.661
5 C4 C C4 R N N 0 -0.866 0.88 -0.624
6 O4 O O4 N N N 0 -1.516 1.511 0.481
7 C5 C C5 S N N 0 -1.008 -0.638 -0.501
8 C7 C C7 N N N 0 -2.491 -1.013 -0.503
9 O7 O O7 N N N 0 -3.166 -0.292 0.529
10 N N N N N N 1 -0.391 -1.092 0.751
11 C1 C C1 S N N 0 1.048 -0.804 0.73
12 C6 C C6 N N N 0 1.683 -1.473 -0.49
13 O6 O O6 N N N 0 1.513 -2.889 -0.4
14 H2 H H2 N N N 0 2.885 1.926 0.581
15 HB H HB N N N 0 0.369 3.083 -1.445
16 HA H HA N N N 0 0.818 1.186 1.524
17 H3 H H3 N N N 0 1.108 0.812 -1.493
18 H1 H H1 N N N 0 1.509 -1.194 1.638
19 H4 H H4 N N N 0 -1.323 1.215 -1.555
20 HC H HC N N N 0 -1.463 2.477 0.47
21 H5 H H5 N N N 0 -0.511 -1.119 -1.344
22 H71C H H71C N N N 0 -2.929 -0.76 -1.469
23 H72C H H72C N N N 0 -2.596 -2.084 -0.327
24 HN1 H HN1 N N N 0 -0.818 -0.61 1.528
25 HN2 H HN2 N N N 0 -0.533 -2.085 0.855
26 H7 H H7 N N N 0 -4.113 -0.481 0.587
27 H61C H H61C N N N 0 1.202 -1.107 -1.397
28 H62C H H62C N N N 0 2.747 -1.237 -0.522
29 H6 H H6 N N N 0 1.892 -3.379 -1.142



FHN : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C2 O C sing 1.43 N N
2 C2 C3 C C sing 1.53 N N
3 C2 C1 C C sing 1.53 N N
4 C3 O3 C O sing 1.43 N N
5 C3 C4 C C sing 1.53 N N
6 C4 O4 C O sing 1.43 N N
7 C4 C5 C C sing 1.53 N N
8 C5 C7 C C sing 1.53 N N
9 C5 N C N sing 1.47 N N
10 C7 O7 C O sing 1.43 N N
11 N C1 N C sing 1.47 N N
12 C1 C6 C C sing 1.53 N N
13 C6 O6 C O sing 1.43 N N
14 O2 H2 O H sing 0.97 N N
15 C2 HA C H sing 1.09 N N
16 C3 H3 C H sing 1.09 N N
17 C1 H1 C H sing 1.09 N N
18 O3 HB O H sing 0.97 N N
19 C4 H4 C H sing 1.09 N N
20 O4 HC O H sing 0.97 N N
21 C5 H5 C H sing 1.09 N N
22 C7 H71C C H sing 1.09 N N
23 C7 H72C C H sing 1.09 N N
24 N HN1 N H sing 1.01 N N
25 N HN2 N H sing 1.01 N N
26 O7 H7 O H sing 0.97 N N
27 C6 H61C C H sing 1.09 N N
28 C6 H62C C H sing 1.09 N N
29 O6 H6 O H sing 0.97 N N



FHN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FHN 2wvt Open in New Window Bound ligand 2 1