Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer
Collapse Download Links
Collapse Related compounds
  • G6P (Stereoisomer)
  • BG6 (Stereoisomer)
  • M6D (Stereoisomer)
  • RTG (Stereoisomer)
  • M6P (Stereoisomer)
  • A6P (Stereoisomer)
Collapse 3D-Views
Collapse PDB Links

BGP : Summary

Code

BGP

One-letter code

X

Molecule name

6-O-phosphono-beta-D-galactopyranose

Systematic names

ProgramVersionName
ACDLabs 10.04 6-O-phosphono-beta-D-galactopyranose
OpenEye OEToolkits 1.5.0 [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

Formula

C6 H13 O9 P

Formal charge

0

Molecular weight

260.136 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

IUPAC InChI key

NBSCHQHZLSJFNQ-FPRJBGLDSA-N
BGP

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

GAL

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



BGP : 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 C1 C C1 R N N 0 1.396 0.205 -2.086
2 C2 C C2 R N N 0 0.351 -0.126 -3.153
3 C3 C C3 S N N 0 -0.969 0.561 -2.79
4 C4 C C4 R N N 0 -1.35 0.163 -1.359
5 C5 C C5 R N N 0 -0.176 0.472 -0.426
6 C6 C C6 N N N 0 -0.56 0.109 1.009
7 O1 O O1 N N Y 0 2.641 -0.404 -2.433
8 O2 O O2 N N N 0 0.801 0.344 -4.425
9 O3 O O3 N N N 0 -1.995 0.143 -3.692
10 O4 O O4 N N N 0 -1.643 -1.233 -1.311
11 O5 O O5 N N N 0 0.965 -0.286 -0.819
12 O6 O O6 N N N 0 0.531 0.404 1.882
13 P P P N N N 0 0.06 0.0 3.368
14 O1P O O1P N N N 0 -0.268 -1.442 3.406
15 O2P O O2P N N N 0 1.248 0.306 4.41
16 O3P O O3P N N N 0 -1.241 0.857 3.77
17 H1 H H1 N N N 0 1.526 1.286 -2.029
18 H2 H H2 N N N 0 0.201 -1.205 -3.195
19 H3 H H3 N N N 0 -0.848 1.642 -2.849
20 H4 H H4 N N N 0 -2.225 0.731 -1.044
21 H5 H H5 N N N 0 0.059 1.535 -0.481
22 H61 H H61 N N N 0 -1.432 0.689 1.309
23 H62 H H62 N N N 0 -0.794 -0.953 1.064
24 HO1 H HO1 N N Y 0 3.271 -0.169 -1.738
25 HO2 H HO2 N N Y 0 1.632 -0.112 -4.614
26 HO3 H HO3 N N Y 0 -1.714 0.412 -4.578
27 HO4 H HO4 N N Y 0 -2.386 -1.384 -1.911
28 HOP2 H HOP2 N N N 0 0.926 0.05 5.285
29 HOP3 H HOP3 N N N 0 -0.984 1.789 3.733



BGP : 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 C1 C2 C C sing 1.53 N N
2 C1 O1 C O sing 1.43 N N
3 C1 O5 C O sing 1.43 N N
4 C1 H1 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 O2 C O sing 1.43 N N
7 C2 H2 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 O3 C O sing 1.43 N N
10 C3 H3 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 O4 C O sing 1.43 N N
13 C4 H4 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 O5 C O sing 1.43 N N
16 C5 H5 C H sing 1.09 N N
17 C6 O6 C O sing 1.43 N N
18 C6 H61 C H sing 1.09 N N
19 C6 H62 C H sing 1.09 N N
20 O1 HO1 O H sing 0.97 N N
21 O2 HO2 O H sing 0.97 N N
22 O3 HO3 O H sing 0.97 N N
23 O4 HO4 O H sing 0.97 N N
24 O6 P O P sing 1.61 N N
25 P O1P P O doub 1.48 N N
26 P O2P P O sing 1.61 N N
27 P O3P P O sing 1.61 N N
28 O2P HOP2 O H sing 0.97 N N
29 O3P HOP3 O H sing 0.97 N N



BGP : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
BGP 4pbg Open in New Window Bound ligand 2 1
BGP 4zen Open in New Window Bound ligand 2 1
BGP 5okk Open in New Window Bound ligand 2 1
BGP 5okq Open in New Window Bound ligand 2 1
BGP 6lkj Open in New Window Bound ligand 1 1
BGP 8b80 Open in New Window Bound ligand 1 1