Chemical Components in the PDB

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7UZ : Summary

Code

7UZ

One-letter code

X

Molecule name

2-(cyclohexylmethyl)propanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (cyclohexylmethyl)propanedioic acid
OpenEye OEToolkits 1.7.6 2-(cyclohexylmethyl)propanedioic acid

Formula

C10 H16 O4

Formal charge

0

Molecular weight

200.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C(=O)O)CC1CCCCC1
SMILES CACTVS 3.385 OC(=O)C(CC1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C(CC1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H16O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)(H,13,14)

IUPAC InChI key

PYKSXWASTAWCSS-UHFFFAOYSA-N
7UZ

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-09

Last modified at

2014-02-21

Status

Released

Obsoleted

Not Assigned



7UZ : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.434 1.229 0.299
2 O2 O O2 N N N 0 2.364 2.051 -0.212
3 O3 O O3 N N N 0 0.76 1.587 1.235
4 C4 C C4 N N N 0 1.225 -0.138 -0.301
5 C5 C C5 N N N 0 2.504 -0.93 -0.203
6 O6 O O6 N N N 0 3.619 -0.481 -0.8
7 O7 O O7 N N N 0 2.525 -1.969 0.413
8 C8 C C8 N N N 0 0.115 -0.865 0.461
9 C10 C C10 N N N 0 -1.21 -0.127 0.258
10 C13 C C13 N N N 0 -1.615 -0.202 -1.215
11 C14 C C14 N N N 0 -2.94 0.535 -1.418
12 C15 C C15 N N N 0 -4.024 -0.118 -0.558
13 C16 C C16 N N N 0 -3.619 -0.043 0.915
14 C17 C C17 N N N 0 -2.294 -0.78 1.118
15 HO2 H HO2 N N N 0 2.461 2.918 0.206
16 H4 H H4 N N N 0 0.941 -0.036 -1.348
17 HO6 H HO6 N N N 0 4.414 -1.023 -0.709
18 H8 H H8 N N N 0 0.025 -1.884 0.086
19 H8A H H8A N N N 0 0.359 -0.888 1.523
20 H10 H H10 N N N 0 -1.094 0.916 0.551
21 H13 H H13 N N N 0 -0.842 0.263 -1.828
22 H13A H H13A N N N 0 -1.731 -1.245 -1.508
23 H14 H H14 N N N 0 -2.823 1.579 -1.126
24 H14A H H14A N N N 0 -3.228 0.482 -2.468
25 H15 H H15 N N N 0 -4.968 0.408 -0.703
26 H15A H H15A N N N 0 -4.14 -1.161 -0.851
27 H16 H H16 N N N 0 -3.503 1.0 1.208
28 H16A H H16A N N N 0 -4.391 -0.508 1.528
29 H17 H H17 N N N 0 -2.41 -1.824 0.826
30 H17A H H17A N N N 0 -2.005 -0.727 2.168



7UZ : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C1 O C doub 1.21 N N
2 C1 C4 C C sing 1.51 N N
3 C1 O2 C O sing 1.34 N N
4 O2 HO2 O H sing 0.97 N N
5 C5 C4 C C sing 1.51 N N
6 C4 C8 C C sing 1.53 N N
7 C4 H4 C H sing 1.09 N N
8 O7 C5 O C doub 1.21 N N
9 C5 O6 C O sing 1.34 N N
10 O6 HO6 O H sing 0.97 N N
11 C10 C8 C C sing 1.53 N N
12 C8 H8 C H sing 1.09 N N
13 C8 H8A C H sing 1.09 N N
14 C10 C17 C C sing 1.53 N N
15 C10 C13 C C sing 1.53 N N
16 C10 H10 C H sing 1.09 N N
17 C13 C14 C C sing 1.53 N N
18 C13 H13 C H sing 1.09 N N
19 C13 H13A C H sing 1.09 N N
20 C14 C15 C C sing 1.53 N N
21 C14 H14 C H sing 1.09 N N
22 C14 H14A C H sing 1.09 N N
23 C16 C15 C C sing 1.53 N N
24 C15 H15 C H sing 1.09 N N
25 C15 H15A C H sing 1.09 N N
26 C16 C17 C C sing 1.53 N N
27 C16 H16 C H sing 1.09 N N
28 C16 H16A C H sing 1.09 N N
29 C17 H17 C H sing 1.09 N N
30 C17 H17A C H sing 1.09 N N



7UZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7UZ 4cib Open in New Window Bound ligand 1 1