Chemical Components in the PDB

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0JD : Summary

Code

0JD

One-letter code

X

Molecule name

(2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

Formula

C9 H8 O4

Formal charge

0

Molecular weight

180.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Oc2ccccc2OC1
SMILES CACTVS 3.370 OC(=O)[CH]1COc2ccccc2O1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OCC(O2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1COc2ccccc2O1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OC[C@H](O2)C(=O)O

IUPAC InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

IUPAC InChI key

HMBHAQMOBKLWRX-QMMMGPOBSA-N
0JD

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-23

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned



0JD : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAC C CAC N Y N 0 3.605 -0.125 0.0040
2 CAD C CAD N Y N 0 3.228 1.204 -0.059
3 CAE C CAE N Y N 0 2.644 -1.117 0.042
4 CAF C CAF N Y N 0 1.889 1.544 -0.082
5 CAG C CAG N N N 0 -0.97 -1.385 0.398
6 CAJ C CAJ N N N 0 -2.727 0.319 -0.05
7 CAK C CAK N Y N 0 1.298 -0.783 0.018
8 CAL C CAL N Y N 0 0.919 0.553 -0.043
9 CAM C CAM S N N 0 -1.331 -0.126 -0.403
10 H1 H H1 N N N 0 -4.654 -0.123 -0.126
11 H2 H H2 N N N 0 -1.272 -0.339 -1.47
12 H3 H H3 N N N 0 1.597 2.583 -0.131
13 H4 H H4 N N N 0 3.981 1.977 -0.089
14 H5 H H5 N N N 0 4.653 -0.388 0.022
15 H6 H H6 N N N 0 2.941 -2.154 0.091
16 H7 H H7 N N N 0 -1.023 -1.169 1.465
17 H8 H H8 N N N 0 -1.663 -2.189 0.15
18 OAA O OAA N N N 0 -3.778 -0.45 -0.373
19 OAB O OAB N N N 0 -2.899 1.368 0.525
20 OAH O OAH N N N 0 0.363 -1.771 0.049
21 OAI O OAI N N N 0 -0.396 0.904 -0.064



0JD : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB CAJ O C doub 1.21 N N
2 CAJ OAA C O sing 1.34 N N
3 CAJ CAM C C sing 1.51 N N
4 CAG CAM C C sing 1.54 N N
5 CAG OAH C O sing 1.43 N N
6 CAM OAI C O sing 1.43 N N
7 OAH CAK O C sing 1.36 N N
8 OAI CAL O C sing 1.36 N N
9 CAK CAL C C doub 1.39 N Y
10 CAK CAE C C sing 1.39 N Y
11 CAL CAF C C sing 1.39 N Y
12 CAE CAC C C doub 1.38 N Y
13 CAF CAD C C doub 1.38 N Y
14 CAC CAD C C sing 1.38 N Y
15 OAA H1 O H sing 0.97 N N
16 CAM H2 C H sing 1.09 N N
17 CAF H3 C H sing 1.08 N N
18 CAD H4 C H sing 1.08 N N
19 CAC H5 C H sing 1.08 N N
20 CAE H6 C H sing 1.08 N N
21 CAG H7 C H sing 1.09 N N
22 CAG H8 C H sing 1.09 N N



0JD : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0JD 4de5 Open in New Window Bound ligand 2 1
0JD 4g5f Open in New Window Bound ligand 2 1