Chemical Components in the PDB

pdbe.org/chem
spacer

MCU : Summary

Code

MCU

One-letter code

X

Molecule name

methyl 4-O-methyl-beta-D-glucopyranuronate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-O-methyl-beta-D-glucopyranuronate
OpenEye OEToolkits 1.7.6 methyl (2S,3S,4R,5R,6R)-3-methoxy-4,5,6-tris(oxidanyl)oxane-2-carboxylate

Formula

C8 H14 O7

Formal charge

0

Molecular weight

222.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C1OC(O)C(O)C(O)C1OC
SMILES CACTVS 3.370 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(=O)OC
SMILES OpenEye OEToolkits 1.7.6 COC1C(C(C(OC1C(=O)OC)O)O)O
Canonical SMILES CACTVS 3.370 CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)OC)O)O)O

IUPAC InChI

InChI=1S/C8H14O7/c1-13-5-3(9)4(10)7(11)15-6(5)8(12)14-2/h3-7,9-11H,1-2H3/t3-,4-,5+,6+,7-/m1/s1

IUPAC InChI key

MKGHDZIEKZPBCZ-ULQPCXBYSA-N
MCU

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-18

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned



MCU : 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 -1.76 -1.342 -0.326
2 C2 C C2 R N N 0 -2.245 -0.0040 0.24
3 C3 C C3 R N N 0 -1.342 1.118 -0.281
4 C4 C C4 S N N 0 0.108 0.813 0.108
5 C4A C C4A N N N 0 1.274 2.875 0.475
6 C5 C C5 S N N 0 0.502 -0.556 -0.452
7 C6 C C6 N N N 0 1.908 -0.889 -0.024
8 C6A C C6A N N N 0 4.266 -0.544 -0.033
9 H1 H H1 N N N 0 1.685 2.457 1.394
10 H10 H H10 N N N 0 -2.313 -3.279 -0.116
11 H11 H H11 N N N 0 0.449 -0.532 -1.541
12 H12 H H12 N N N 0 5.006 0.118 -0.482
13 H13 H H13 N N N 0 4.315 -0.461 1.052
14 H14 H H14 N N N 0 4.472 -1.573 -0.329
15 H2 H H2 N N N 0 2.005 3.545 0.022
16 H3 H H3 N N N 0 0.365 3.431 0.703
17 H4 H H4 N N N 0 0.2 0.804 1.194
18 H5 H H5 N N N 0 -1.423 1.179 -1.366
19 H6 H H6 N N N 0 -2.651 2.617 0.094
20 H7 H H7 N N N 0 -2.202 -0.031 1.328
21 H8 H H8 N N N 0 -4.218 -0.442 0.116
22 H9 H H9 N N N 0 -1.843 -1.329 -1.412
23 O1 O O1 N N N 0 -2.564 -2.401 0.2
24 O2 O O2 N N N 0 -3.59 0.232 -0.18
25 O3 O O3 N N N 0 -1.741 2.361 0.299
26 O4 O O4 N N N 0 0.969 1.816 -0.435
27 O5 O O5 N N N 0 -0.396 -1.549 0.047
28 O6 O O6 N N N 0 2.106 -1.806 0.737
29 O6A O O6A N N N 0 2.94 -0.167 -0.488



MCU : 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 O1 C1 O C sing 1.43 N N
2 C6A O6A C O sing 1.45 N N
3 O5 C1 O C sing 1.43 N N
4 O5 C5 O C sing 1.43 N N
5 O6 C6 O C doub 1.21 N N
6 O6A C6 O C sing 1.34 N N
7 C1 C2 C C sing 1.53 N N
8 C6 C5 C C sing 1.51 N N
9 C5 C4 C C sing 1.53 N N
10 C2 O2 C O sing 1.43 N N
11 C2 C3 C C sing 1.53 N N
12 C4 C3 C C sing 1.53 N N
13 C4 O4 C O sing 1.43 N N
14 C3 O3 C O sing 1.43 N N
15 O4 C4A O C sing 1.43 N N
16 C4A H1 C H sing 1.09 N N
17 C4A H2 C H sing 1.09 N N
18 C4A H3 C H sing 1.09 N N
19 C4 H4 C H sing 1.09 N N
20 C3 H5 C H sing 1.09 N N
21 O3 H6 O H sing 0.97 N N
22 C2 H7 C H sing 1.09 N N
23 O2 H8 O H sing 0.97 N N
24 C1 H9 C H sing 1.09 N N
25 O1 H10 O H sing 0.97 N N
26 C5 H11 C H sing 1.09 N N
27 C6A H12 C H sing 1.09 N N
28 C6A H13 C H sing 1.09 N N
29 C6A H14 C H sing 1.09 N N



MCU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MCU 4g4j Open in New Window Bound ligand 1 1