Chemical Components in the PDB

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AZC : Summary

Code

AZC

One-letter code

X

Molecule name

N-(acetylcarbamoyl)-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(acetylcarbamoyl)-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0 N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]ethanamide

Formula

C9 H16 N2 O7

Formal charge

0

Molecular weight

264.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)C
SMILES CACTVS 3.341 CC(=O)NC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1

IUPAC InChI key

UQKBNLXZEGBQAF-JAJWTYFOSA-N
AZC

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-21

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



AZC : Atoms of Molecule

Total Number of Atoms: 34
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 0.395 -0.018 -0.278
2 C2 C C2 R N N 0 1.57 -0.296 -1.217
3 O2 O O2 N N N 0 2.763 0.272 -0.673
4 C3 C C3 S N N 0 1.278 0.334 -2.583
5 O3 O O3 N N N 0 2.295 -0.04 -3.515
6 C4 C C4 S N N 0 -0.082 -0.17 -3.075
7 O4 O O4 N N N 0 -0.443 0.515 -4.275
8 C5 C C5 R N N 0 -1.133 0.097 -1.996
9 O5 O O5 N N N 0 -0.792 -0.608 -0.804
10 C6 C C6 N N N 0 -2.501 -0.374 -2.492
11 O6 O O6 N N N 0 -3.486 -0.119 -1.488
12 N1 N N1 N N N 0 0.679 -0.588 1.04
13 C7 C C7 N N N 0 0.169 -0.014 2.147
14 O7 O O7 N N N 0 -0.526 0.977 2.052
15 N2 N N2 N N N 0 0.431 -0.539 3.361
16 C8 C C8 N N N 0 -0.078 0.035 4.468
17 C9 C C9 N N N 0 0.214 -0.551 5.825
18 O8 O O8 N N N 0 -0.772 1.025 4.373
19 H1 H H1 N N N 0 0.253 1.058 -0.184
20 H2 H H2 N N N 0 1.699 -1.372 -1.333
21 HO2 H HO2 N N Y 0 2.909 -0.152 0.183
22 H3 H H3 N N N 0 1.253 1.42 -2.488
23 HO3 H HO3 N N Y 0 3.131 0.296 -3.167
24 H4 H H4 N N N 0 -0.024 -1.241 -3.271
25 HO4 H HO4 N N Y 0 0.243 0.319 -4.927
26 H5 H H5 N N N 0 -1.172 1.165 -1.786
27 H61 H H61 N N N 0 -2.763 0.163 -3.403
28 H62 H H62 N N N 0 -2.463 -1.444 -2.7
29 HN1 H HN1 N N N 0 1.235 -1.38 1.116
30 HO6 H HO6 N N Y 0 -4.331 -0.43 -1.84
31 HN2 H HN2 N N N 0 0.987 -1.33 3.437
32 H93 H H93 N N N 0 1.29 -0.547 5.998
33 H91 H H91 N N N 0 -0.279 0.044 6.593
34 H92 H H92 N N N 0 -0.156 -1.575 5.865



AZC : Chemical Bonds

Total Number of Bonds: 34
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 O5 C O sing 1.43 N N
3 C1 N1 C N sing 1.46 N N
4 C1 H1 C H sing 1.09 N N
5 C2 O2 C O sing 1.43 N N
6 C2 C3 C C sing 1.53 N N
7 C2 H2 C H sing 1.09 N N
8 O2 HO2 O H sing 0.97 N N
9 C3 O3 C O sing 1.43 N N
10 C3 C4 C C sing 1.53 N N
11 C3 H3 C H sing 1.09 N N
12 O3 HO3 O H sing 0.97 N N
13 C4 O4 C O sing 1.43 N N
14 C4 C5 C C sing 1.53 N N
15 C4 H4 C H sing 1.09 N N
16 O4 HO4 O H sing 0.97 N N
17 C5 O5 C O sing 1.43 N N
18 C5 C6 C C sing 1.53 N N
19 C5 H5 C H sing 1.09 N N
20 C6 O6 C O sing 1.43 N N
21 C6 H61 C H sing 1.09 N N
22 C6 H62 C H sing 1.09 N N
23 O6 HO6 O H sing 0.97 N N
24 N1 C7 N C sing 1.35 N N
25 N1 HN1 N H sing 0.97 N N
26 C7 O7 C O doub 1.21 N N
27 C7 N2 C N sing 1.35 N N
28 N2 C8 N C sing 1.35 N N
29 N2 HN2 N H sing 0.97 N N
30 C8 C9 C C sing 1.51 N N
31 C8 O8 C O doub 1.21 N N
32 C9 H91 C H sing 1.09 N N
33 C9 H92 C H sing 1.09 N N
34 C9 H93 C H sing 1.09 N N



AZC : Used in PDB Entries

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