Chemical Components in the PDB

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38U : Summary

Code

38U

One-letter code

X

Molecule name

3-methyl-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-1H-indene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3-methyl-1H-indene-2-carboxylic acid

Formula

C11 H10 O2

Formal charge

0

Molecular weight

174.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=C(c1ccccc1C2)C
SMILES CACTVS 3.385 CC1=C(Cc2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)O
Canonical SMILES CACTVS 3.385 CC1=C(Cc2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)O

IUPAC InChI

InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)

IUPAC InChI key

RONBYWGSEXDEKC-UHFFFAOYSA-N
38U

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned



38U : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C59 C C59 N N N 0 -0.91 2.289 -0.004
2 C58 C C58 N N N 0 -0.394 0.873 -0.003
3 C57 C C57 N Y N 0 1.027 0.503 -0.002
4 C56 C C56 N Y N 0 2.193 1.28 0.001
5 C55 C C55 N Y N 0 3.427 0.666 0.002
6 C54 C C54 N Y N 0 3.521 -0.715 0.002
7 C53 C C53 N Y N 0 2.374 -1.492 0.001
8 C52 C C52 N Y N 0 1.137 -0.891 -0.002
9 C51 C C51 N N N 0 -0.271 -1.436 -0.004
10 C50 C C50 N N N 0 -1.173 -0.224 0.001
11 C2 C C2 N N N 0 -2.635 -0.24 0.002
12 O3 O O3 N N N 0 -3.255 0.806 0.006
13 H4 H H4 N N N 0 -1.033 2.631 -1.032
14 H5 H H5 N N N 0 -1.871 2.326 0.508
15 H6 H H6 N N N 0 -0.198 2.935 0.511
16 H7 H H7 N N N 0 2.125 2.358 0.0
17 H8 H H8 N N N 0 4.325 1.266 0.004
18 H9 H H9 N N N 0 4.492 -1.189 0.004
19 H10 H H10 N N N 0 2.452 -2.569 0.001
20 H11 H H11 N N N 0 -0.442 -2.034 -0.898
21 H12 H H12 N N N 0 -0.444 -2.036 0.89
22 OXT O OXT N N Y 0 -3.297 -1.416 -0.002
23 HXT H HXT N N Y 0 -4.259 -1.326 -0.001



38U : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C2 O C doub 1.22 N N
2 C2 C50 C C sing 1.46 N N
3 C50 C51 C C sing 1.51 N N
4 C50 C58 C C doub 1.35 N N
5 C51 C52 C C sing 1.51 N N
6 C59 C58 C C sing 1.51 N N
7 C58 C57 C C sing 1.47 N N
8 C52 C57 C C doub 1.4 N Y
9 C52 C53 C C sing 1.38 N Y
10 C57 C56 C C sing 1.4 N Y
11 C53 C54 C C doub 1.39 N Y
12 C56 C55 C C doub 1.38 N Y
13 C54 C55 C C sing 1.38 N Y
14 C59 H4 C H sing 1.09 N N
15 C59 H5 C H sing 1.09 N N
16 C59 H6 C H sing 1.09 N N
17 C56 H7 C H sing 1.08 N N
18 C55 H8 C H sing 1.08 N N
19 C54 H9 C H sing 1.08 N N
20 C53 H10 C H sing 1.08 N N
21 C51 H11 C H sing 1.09 N N
22 C51 H12 C H sing 1.09 N N
23 C2 OXT C O sing 1.35 N N
24 OXT HXT O H sing 0.97 N N



38U : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct