Chemical Components in the PDB

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HTP : Summary

Code

HTP

One-letter code

X

Molecule name

4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium
OpenEye OEToolkits 1.5.0 (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[5,1-f]pyridin-8-ium-4,5,6-triol

Formula

C7 H12 N3 O4

Formal charge

1

Molecular weight

202.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2c1cnn[n+]1C(C(O)C2O)CO
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12
SMILES OpenEye OEToolkits 1.5.0 c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1

IUPAC InChI key

QTNWFPNNMUCBLD-XZBKPIIZSA-O
HTP

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HTP : 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 N Y N 0 -0.08 -1.299 0.163
2 C2 C C2 S N N 0 -1.533 -0.941 0.324
3 C3 C C3 S N N 0 -1.75 0.462 -0.261
4 C4 C C4 R N N 0 -0.661 1.397 0.274
5 C5 C C5 R N N 0 0.695 0.99 -0.311
6 C6 C C6 N N N 0 1.811 1.758 0.401
7 C7 C C7 N Y N 0 0.513 -2.551 0.27
8 N17 N N17 N Y N 0 1.991 -1.103 -0.176
9 N18 N N18 N Y N 0 1.795 -2.356 0.048
10 N1 N N1 N Y N 1 0.888 -0.451 -0.116
11 O2 O O2 N N N 0 -2.344 -1.886 -0.378
12 O3 O O3 N N N 0 -3.035 0.951 0.128
13 O4 O O4 N N N 0 -0.96 2.742 -0.105
14 O6 O O6 N N N 0 3.063 1.462 -0.22
15 H2 H H2 N N N 0 -1.798 -0.943 1.381
16 H3 H H3 N N N 0 -1.691 0.417 -1.348
17 H4 H H4 N N N 0 -0.624 1.326 1.362
18 H5 H H5 N N N 0 0.716 1.22 -1.376
19 H61 H 1H6 N N N 0 1.845 1.46 1.449
20 H62 H 2H6 N N N 0 1.616 2.828 0.334
21 H7 H H7 N N N 0 0.023 -3.488 0.489
22 HN7 H HN7 N N N 0 2.855 -0.706 -0.367
23 HO2 H HO2 N N N 0 -2.175 -2.75 0.022
24 HO3 H HO3 N N N 0 -3.689 0.335 -0.228
25 HO4 H HO4 N N N 0 -1.819 2.958 0.283
26 HO6 H HO6 N N N 0 3.738 1.964 0.258



HTP : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 C7 C C sing 1.39 N Y
3 C1 N1 C N doub 1.32 N Y
4 C2 C3 C C sing 1.54 N N
5 C2 O2 C O sing 1.43 N N
6 C2 H2 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 O3 C O sing 1.43 N N
9 C3 H3 C H sing 1.09 N N
10 C4 C5 C C sing 1.53 N N
11 C4 O4 C O sing 1.43 N N
12 C4 H4 C H sing 1.09 N N
13 C5 C6 C C sing 1.53 N N
14 C5 N1 C N sing 1.47 N N
15 C5 H5 C H sing 1.09 N N
16 C6 O6 C O sing 1.43 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C7 N18 C N doub 1.32 N Y
20 C7 H7 C H sing 1.08 N N
21 N17 N18 N N sing 1.29 N Y
22 N17 N1 N N sing 1.28 N Y
23 N17 HN7 N H sing 0.97 N N
24 O2 HO2 O H sing 0.97 N N
25 O3 HO3 O H sing 0.97 N N
26 O4 HO4 O H sing 0.97 N N
27 O6 HO6 O H sing 0.97 N N



HTP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HTP 1axr Open in New Window Bound ligand 1 1