Chemical Components in the PDB

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OR6 : Summary

Code

OR6

One-letter code

X

Molecule name

(2~{S})-2-butyl-3-methylidene-butanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-butyl-3-methylidene-butanedioic acid

Formula

C9 H14 O4

Formal charge

0

Molecular weight

186.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](C(O)=O)C(=C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=C)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCC[C@H](C(O)=O)C(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=C)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

IUPAC InChI key

ULDVOPUXMRCBDH-ZETCQYMHSA-N
OR6

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-09

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned



OR6 : Atoms of Molecule

Total Number of Atoms: 27
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 -1.545 0.362 0.802
2 O1 O O1 N N N 0 -1.146 -1.927 -0.451
3 C2 C C2 S N N 0 -0.155 -0.219 0.835
4 O2 O O2 N N N 0 1.005 -2.216 -0.037
5 C3 C C3 N N N 0 -2.206 0.57 1.938
6 C4 C C4 N N N 0 -2.168 0.706 -0.484
7 O3 O O3 N N N 0 -3.287 1.179 -0.51
8 C5 C C5 N N N 0 -0.135 -1.517 0.068
9 O4 O O4 N N N 0 -1.498 0.495 -1.635
10 C6 C C6 N N N 0 0.825 0.766 0.195
11 C7 C C7 N N N 0 2.252 0.233 0.339
12 C8 C C8 N N N 0 3.232 1.218 -0.301
13 C9 C C9 N N N 0 4.659 0.684 -0.156
14 H2 H H2 N N N 0 0.138 -0.403 1.868
15 H3 H H3 N N N 0 0.969 -3.042 -0.539
16 H4 H H4 N N N 0 -3.202 0.987 1.915
17 H5 H H5 N N N 0 -1.747 0.322 2.884
18 H7 H H7 N N N 0 -1.949 0.737 -2.455
19 H8 H H8 N N N 0 0.586 0.882 -0.862
20 H9 H H9 N N N 0 0.746 1.732 0.693
21 H10 H H10 N N N 0 2.491 0.117 1.396
22 H11 H H11 N N N 0 2.33 -0.734 -0.159
23 H12 H H12 N N N 0 2.992 1.334 -1.358
24 H13 H H13 N N N 0 3.153 2.184 0.198
25 H14 H H14 N N N 0 4.898 0.569 0.901
26 H15 H H15 N N N 0 4.737 -0.282 -0.655
27 H16 H H16 N N N 0 5.357 1.386 -0.612



OR6 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C4 O C doub 1.22 N N
2 O1 C5 O C doub 1.21 N N
3 C4 O4 C O sing 1.35 N N
4 C4 C1 C C sing 1.47 N N
5 C2 C5 C C sing 1.51 N N
6 C2 C1 C C sing 1.51 N N
7 C2 C6 C C sing 1.53 N N
8 C5 O2 C O sing 1.34 N N
9 C1 C3 C C doub 1.33 N N
10 C7 C6 C C sing 1.53 N N
11 C7 C8 C C sing 1.53 N N
12 C9 C8 C C sing 1.53 N N
13 C2 H2 C H sing 1.09 N N
14 O2 H3 O H sing 0.97 N N
15 C3 H4 C H sing 1.08 N N
16 C3 H5 C H sing 1.08 N N
17 O4 H7 O H sing 0.97 N N
18 C6 H8 C H sing 1.09 N N
19 C6 H9 C H sing 1.09 N N
20 C7 H10 C H sing 1.09 N N
21 C7 H11 C H sing 1.09 N N
22 C8 H12 C H sing 1.09 N N
23 C8 H13 C H sing 1.09 N N
24 C9 H14 C H sing 1.09 N N
25 C9 H15 C H sing 1.09 N N
26 C9 H16 C H sing 1.09 N N



OR6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OR6 8i52 Open in New Window Bound ligand 1 1