Chemical Components in the PDB

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K71 : Summary

Code

K71

One-letter code

X

Molecule name

3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits 2.0.6 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-methoxy-2,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula

C9 H16 O8

Formal charge

0

Molecular weight

252.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
SMILES CACTVS 3.385 CO[CH]1C[C](O)(O[CH]([CH](O)CO)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COC1CC(OC(C1O)C(CO)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1C[C@@](O[C@@H]([C@@H]1O)[C@@H](CO)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1

IUPAC InChI key

WLRWVSRKOWICBL-DMKSXPFUSA-N
K71

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-05

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned



K71 : 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 CAQ C C1 N N N 0 3.164 -2.907 -0.571
2 OAI O O1 N N N 0 2.053 -2.521 0.241
3 CAC C C2 R N N 0 1.289 -1.439 -0.295
4 CAB C C3 R N N 0 -0.169 -1.568 0.157
5 OAJ O O2 N N N 0 -0.225 -1.603 1.584
6 CAD C C4 N N N 0 1.854 -0.11 0.214
7 CAE C C5 R N N 0 0.982 1.038 -0.302
8 CAG C C6 N N N 0 1.497 2.345 0.243
9 OAM O O3 N N N 0 1.641 2.509 1.568
10 OAL O O4 N N N 0 1.781 3.244 -0.511
11 OAH O O5 N N N 0 1.028 1.066 -1.73
12 OAF O O6 N N N 0 -0.366 0.84 0.128
13 CAA C C7 R N N 0 -0.963 -0.364 -0.357
14 CAK C C8 R N N 0 -2.407 -0.455 0.141
15 OAN O O7 N N N 0 -3.003 -1.66 -0.343
16 CAO C C9 N N N 0 -3.2 0.749 -0.373
17 OAP O O8 N N N 0 -4.515 0.726 0.186
18 H1 H H1 N N N 0 3.841 -2.06 -0.685
19 H2 H H2 N N N 0 3.692 -3.733 -0.094
20 H3 H H3 N N N 0 2.806 -3.221 -1.551
21 H4 H H4 N N N 0 1.338 -1.463 -1.384
22 H5 H H5 N N N 0 -0.596 -2.486 -0.248
23 H6 H H6 N N N 0 0.262 -2.34 1.979
24 H7 H H7 N N N 0 1.852 -0.107 1.304
25 H8 H H8 N N N 0 2.874 0.015 -0.15
26 H9 H H9 N N N 0 1.975 3.365 1.87
27 H10 H H10 N N N 0 0.496 1.77 -2.126
28 H11 H H11 N N N 0 -0.954 -0.361 -1.447
29 H12 H H12 N N N 0 -2.416 -0.458 1.231
30 H13 H H13 N N N 0 -3.029 -1.726 -1.308
31 H14 H H14 N N N 0 -2.695 1.669 -0.078
32 H15 H H15 N N N 0 -3.266 0.703 -1.459
33 H16 H H16 N N N 0 -5.075 1.462 -0.096



K71 : 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 CAQ OAI C O sing 1.43 N N
2 OAI CAC O C sing 1.43 N N
3 OAJ CAB O C sing 1.43 N N
4 CAB CAC C C sing 1.53 N N
5 CAB CAA C C sing 1.53 N N
6 CAC CAD C C sing 1.53 N N
7 OAN CAK O C sing 1.43 N N
8 CAD CAE C C sing 1.53 N N
9 CAK CAA C C sing 1.53 N N
10 CAK CAO C C sing 1.53 N N
11 CAA OAF C O sing 1.43 N N
12 OAF CAE O C sing 1.43 N N
13 CAE OAH C O sing 1.43 N N
14 CAE CAG C C sing 1.51 N N
15 CAO OAP C O sing 1.43 N N
16 OAL CAG O C doub 1.21 N N
17 CAG OAM C O sing 1.34 N N
18 CAQ H1 C H sing 1.09 N N
19 CAQ H2 C H sing 1.09 N N
20 CAQ H3 C H sing 1.09 N N
21 CAC H4 C H sing 1.09 N N
22 CAB H5 C H sing 1.09 N N
23 OAJ H6 O H sing 0.97 N N
24 CAD H7 C H sing 1.09 N N
25 CAD H8 C H sing 1.09 N N
26 OAM H9 O H sing 0.97 N N
27 OAH H10 O H sing 0.97 N N
28 CAA H11 C H sing 1.09 N N
29 CAK H12 C H sing 1.09 N N
30 OAN H13 O H sing 0.97 N N
31 CAO H14 C H sing 1.09 N N
32 CAO H15 C H sing 1.09 N N
33 OAP H16 O H sing 0.97 N N



K71 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
K71 7t0f Open in New Window Bound ligand 1 1