Chemical Components in the PDB

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AHG : Summary

Code

AHG

One-letter code

X

Molecule name

2,5-anhydro-1,6-di-O-phosphono-D-glucitol

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-anhydro-1,6-di-O-phosphono-D-glucitol
OpenEye OEToolkits 1.5.0 [(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C6 H14 O11 P2

Formal charge

0

Molecular weight

324.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC1OC(C(O)C1O)COP(=O)(O)O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

IUPAC InChI key

WSMBXSQDFPTODV-JGWLITMVSA-N
AHG

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



AHG : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 P1 P P1 N N N 0 -1.084 -0.06 -3.997
2 O1P O O1P N N N 0 -0.102 0.084 -5.095
3 O2P O O2P N N N 0 -2.312 -0.977 -4.492
4 O3P O O3P N N N 0 -1.635 1.391 -3.573
5 O1 O O1 N N N 0 -0.373 -0.755 -2.73
6 C1 C C1 N N N 0 0.701 0.101 -2.339
7 C2 C C2 S N N 0 1.422 -0.504 -1.133
8 C3 C C3 S N N 0 2.525 0.453 -0.614
9 O3 O O3 N N N 0 2.102 1.815 -0.706
10 C4 C C4 S N N 0 2.664 0.018 0.865
11 O4 O O4 N N N 0 3.768 -0.875 1.021
12 C5 C C5 R N N 0 1.336 -0.701 1.173
13 O5 O O5 N N N 0 0.523 -0.621 -0.008
14 C6 C C6 N N N 0 0.63 -0.01 2.342
15 O6 O O6 N N N 0 -0.598 -0.683 2.62
16 P2 P P2 N N N 0 -1.284 0.091 3.853
17 O4P O O4P N N N 0 -1.532 1.5 3.474
18 O5P O O5P N N N 0 -2.682 -0.618 4.222
19 O6P O O6P N N N 0 -0.304 0.043 5.13
20 HOP2 H HOP2 N N N 0 -2.709 -0.526 -5.25
21 HOP3 H HOP3 N N N 0 -2.27 1.251 -2.858
22 H11 H H11 N N N 0 0.306 1.081 -2.072
23 H12 H H12 N N N 0 1.402 0.205 -3.167
24 H2 H H2 N N N 0 1.846 -1.475 -1.388
25 H3 H H3 N N N 0 3.459 0.3 -1.154
26 HO3 H HO3 N N N 0 2.809 2.354 -0.327
27 H4 H H4 N N N 0 2.785 0.888 1.509
28 HO4 H HO4 N N N 0 4.561 -0.388 0.758
29 H5 H H5 N N N 0 1.529 -1.744 1.421
30 H61 H H61 N N N 0 1.27 -0.043 3.223
31 H62 H H62 N N N 0 0.425 1.027 2.08
32 HOP5 H HOP5 N N N 0 -3.059 -0.124 4.963
33 HOP6 H HOP6 N N N 0 -0.17 -0.89 5.343



AHG : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P1 O1P P O doub 1.48 N N
2 P1 O2P P O sing 1.61 N N
3 P1 O3P P O sing 1.61 N N
4 P1 O1 P O sing 1.61 N N
5 O2P HOP2 O H sing 0.97 N N
6 O3P HOP3 O H sing 0.97 N N
7 O1 C1 O C sing 1.43 N N
8 C1 C2 C C sing 1.53 N N
9 C1 H11 C H sing 1.09 N N
10 C1 H12 C H sing 1.09 N N
11 C2 C3 C C sing 1.55 N N
12 C2 O5 C O sing 1.44 N N
13 C2 H2 C H sing 1.09 N N
14 C3 O3 C O sing 1.43 N N
15 C3 C4 C C sing 1.55 N N
16 C3 H3 C H sing 1.09 N N
17 O3 HO3 O H sing 0.97 N N
18 C4 O4 C O sing 1.43 N N
19 C4 C5 C C sing 1.54 N N
20 C4 H4 C H sing 1.09 N N
21 O4 HO4 O H sing 0.97 N N
22 C5 O5 C O sing 1.44 N N
23 C5 C6 C C sing 1.53 N N
24 C5 H5 C H sing 1.09 N N
25 C6 O6 C O sing 1.43 N N
26 C6 H61 C H sing 1.09 N N
27 C6 H62 C H sing 1.09 N N
28 O6 P2 O P sing 1.61 N N
29 P2 O4P P O doub 1.48 N N
30 P2 O5P P O sing 1.61 N N
31 P2 O6P P O sing 1.61 N N
32 O5P HOP5 O H sing 0.97 N N
33 O6P HOP6 O H sing 0.97 N N



AHG : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
AHG 1fbc Open in New Window Bound ligand 2 1
AHG 1fbd Open in New Window Bound ligand 2 1
AHG 1fbe Open in New Window Bound ligand 2 1
AHG 1fpd Open in New Window Bound ligand 2 1
AHG 1fpe Open in New Window Bound ligand 2 1
AHG 1fpf Open in New Window Bound ligand 2 1
AHG 1fpg Open in New Window Bound ligand 2 1
AHG 1fpi Open in New Window Bound ligand 2 1
AHG 1fpj Open in New Window Bound ligand 2 1
AHG 1fpl Open in New Window Bound ligand 2 1