Chemical Components in the PDB

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NG1 : Summary

Code

NG1

One-letter code

X

Molecule name

2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose

Synonyms

N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE
N-acetyl-1-O-phosphono-alpha-D-galactosamine
2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactose
2-acetamido-2-deoxy-1-O-phosphono-D-galactose
2-acetamido-2-deoxy-1-O-phosphono-galactose

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-galactopyranose
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

Formula

C8 H16 N O9 P

Formal charge

0

Molecular weight

301.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O

IUPAC InChI

InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

IUPAC InChI key

FZLJPEPAYPUMMR-JAJWTYFOSA-N
NG1

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

A2G

Defined at

2005-06-27

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



NG1 : Atoms of Molecule

Total Number of Atoms: 35
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 -0.326 -2.402 0.233
2 OP1 O OP1 N N N 0 -1.67 -2.509 -0.647
3 OP2 O OP2 N N N 0 -0.441 -3.376 1.51
4 OP3 O OP3 N N N 0 0.836 -2.804 -0.591
5 C1 C C1 R N N 0 0.083 -0.089 -0.437
6 C2 C C2 R N N 0 0.977 1.101 -0.081
7 C3 C C3 R N N 0 0.299 1.926 1.018
8 C4 C C4 R N N 0 -1.117 2.289 0.557
9 C5 C C5 R N N 0 -1.853 1.009 0.156
10 C6 C C6 N N N 0 -3.279 1.357 -0.276
11 C7 C C7 N N N 0 3.248 0.315 -0.481
12 C8 C C8 N N N 0 4.581 -0.186 0.013
13 N2 N N2 N N N 0 2.273 0.614 0.399
14 O1 O O1 N N N 0 -0.131 -0.884 0.732
15 O3 O O3 N N N 0 1.051 3.119 1.254
16 O4 O O4 N N N 0 -1.043 3.172 -0.564
17 O5 O O5 N N N 0 -1.172 0.379 -0.928
18 O6 O O6 N N N 0 -4.004 0.154 -0.54
19 O7 O O7 N N N 0 3.054 0.448 -1.671
20 HP1 H HP1 N N N 0 -2.401 -2.239 -0.074
21 HP2 H HP2 N N N 0 -0.557 -4.273 1.168
22 H1 H H1 N N N 0 0.568 -0.694 -1.203
23 H2 H H2 N N N 0 1.126 1.722 -0.965
24 H3 H H3 N N N 0 0.246 1.34 1.936
25 H4 H H4 N N N 0 -1.652 2.777 1.372
26 H5 H H5 N N N 0 -1.888 0.329 1.007
27 H61 H H61 N N N 0 -3.775 1.912 0.52
28 H62 H H62 N N N 0 -3.247 1.967 -1.179
29 H81 H H81 N N N 0 5.246 0.66 0.185
30 H82 H H82 N N N 0 4.441 -0.733 0.946
31 H83 H H83 N N N 0 5.02 -0.848 -0.734
32 HN2 H HN2 N N N 0 2.428 0.507 1.35
33 HO3 H HO3 N N Y 0 0.59 3.606 1.951
34 HO4 H HO4 N N Y 0 -1.953 3.374 -0.821
35 HO6 H HO6 N N Y 0 -4.895 0.418 -0.808



NG1 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P1 OP1 P O sing 1.61 N N
2 P1 OP2 P O sing 1.61 N N
3 P1 OP3 P O doub 1.48 N N
4 P1 O1 P O sing 1.61 N N
5 OP1 HP1 O H sing 0.97 N N
6 OP2 HP2 O H sing 0.97 N N
7 C1 C2 C C sing 1.53 N N
8 C1 O1 C O sing 1.43 N N
9 C1 O5 C O sing 1.43 N N
10 C1 H1 C H sing 1.09 N N
11 C2 C3 C C sing 1.53 N N
12 C2 N2 C N sing 1.47 N N
13 C2 H2 C H sing 1.09 N N
14 C3 C4 C C sing 1.53 N N
15 C3 O3 C O sing 1.43 N N
16 C3 H3 C H sing 1.09 N N
17 C4 C5 C C sing 1.53 N N
18 C4 O4 C O sing 1.43 N N
19 C4 H4 C H sing 1.09 N N
20 C5 C6 C C sing 1.53 N N
21 C5 O5 C O sing 1.43 N N
22 C5 H5 C H sing 1.09 N N
23 C6 O6 C O sing 1.43 N N
24 C6 H61 C H sing 1.09 N N
25 C6 H62 C H sing 1.09 N N
26 C7 C8 C C sing 1.51 N N
27 C7 N2 C N sing 1.35 N N
28 C7 O7 C O doub 1.21 N N
29 C8 H81 C H sing 1.09 N N
30 C8 H82 C H sing 1.09 N N
31 C8 H83 C H sing 1.09 N N
32 N2 HN2 N H sing 0.97 N N
33 O3 HO3 O H sing 0.97 N N
34 O4 HO4 O H sing 0.97 N N
35 O6 HO6 O H sing 0.97 N N



NG1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NG1 2a2c Open in New Window Bound ligand 1 1
NG1 2dkd Open in New Window Bound ligand 2 1