Chemical Components in the PDB

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AN1 : Summary

Code

AN1

One-letter code

X

Molecule name

3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(10-methylanthracen-9-yl)propanoic acid
OpenEye OEToolkits 1.5.0 3-(10-methylanthracen-9-yl)propanoic acid

Formula

C18 H16 O2

Formal charge

0

Molecular weight

264.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCc2c3c(c(c1c2cccc1)C)cccc3
SMILES CACTVS 3.341 Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O
Canonical SMILES CACTVS 3.341 Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O

IUPAC InChI

InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

IUPAC InChI key

CKQINRXZVYBCSC-UHFFFAOYSA-N
AN1

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AN1 : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 0.0 -1.265 -4.91
2 C1 C C1 N N N 0 0.0 -0.27 -4.009
3 O2 O O2 N N N 0 0.0 0.879 -4.379
4 C2 C C2 N N N 0 0.0 -0.587 -2.536
5 C3 C C3 N N N 0 0.0 0.715 -1.734
6 C4 C C4 N Y N 0 0.0 0.397 -0.26
7 C5 C C5 N Y N 0 1.204 0.249 0.424
8 C6 C C6 N Y N 0 2.442 0.393 -0.237
9 C7 C C7 N Y N 0 3.597 0.243 0.46
10 C8 C C8 N Y N 0 3.596 -0.051 1.824
11 C9 C C9 N Y N 0 2.441 -0.201 2.521
12 C10 C C10 N Y N 0 1.204 -0.059 1.858
13 C11 C C11 N Y N 0 0.0 -0.207 2.543
14 C12 C C12 N Y N 0 -1.204 -0.064 1.857
15 C13 C C13 N Y N 0 -1.204 0.25 0.424
16 C14 C C14 N Y N 0 -2.442 0.393 -0.238
17 C15 C C15 N Y N 0 -3.597 0.243 0.459
18 C16 C C16 N Y N 0 -3.597 -0.05 1.823
19 C17 C C17 N Y N 0 -2.442 -0.201 2.521
20 C18 C C18 N N N 0 0.0 -0.525 4.016
21 H1 H H1 N N N 0 0.0 -1.061 -5.855
22 H2 H H2 N N N 0 0.889 -1.166 -2.289
23 H3 H H3 N N N 0 -0.89 -1.166 -2.289
24 H7 H H7 N N N 0 4.54 0.354 -0.053
25 H4 H H4 N N N 0 -0.889 1.294 -1.981
26 H5 H H5 N N N 0 0.89 1.293 -1.981
27 H6 H H6 N N N 0 2.471 0.621 -1.293
28 H8 H H8 N N N 0 4.54 -0.161 2.338
29 H9 H H9 N N N 0 2.47 -0.429 3.577
30 H10 H H10 N N N 0 -2.47 0.622 -1.293
31 H11 H H11 N N N 0 -4.54 0.355 -0.054
32 H12 H H12 N N N 0 -4.54 -0.161 2.337
33 H13 H H13 N N N 0 -2.471 -0.428 3.576
34 H14 H H14 N N N 0 0.0 0.402 4.589
35 H15 H H15 N N N 0 -0.89 -1.104 4.263
36 H16 H H16 N N N 0 0.889 -1.104 4.263



AN1 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.34 N N
2 O1 H1 O H sing 0.97 N N
3 C1 O2 C O doub 1.21 N N
4 C1 C2 C C sing 1.51 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H2 C H sing 1.09 N N
7 C2 H3 C H sing 1.09 N N
8 C3 C4 C C sing 1.51 N N
9 C3 H4 C H sing 1.09 N N
10 C3 H5 C H sing 1.09 N N
11 C4 C5 C C doub 1.39 N Y
12 C4 C13 C C sing 1.39 N Y
13 C5 C6 C C sing 1.41 N Y
14 C5 C10 C C sing 1.47 N Y
15 C6 C7 C C doub 1.36 N Y
16 C6 H6 C H sing 1.08 N N
17 C7 C8 C C sing 1.4 N Y
18 C7 H7 C H sing 1.08 N N
19 C8 C9 C C doub 1.36 N Y
20 C8 H8 C H sing 1.08 N N
21 C9 C10 C C sing 1.41 N Y
22 C9 H9 C H sing 1.08 N N
23 C10 C11 C C doub 1.39 N Y
24 C11 C12 C C sing 1.39 N Y
25 C11 C18 C C sing 1.51 N N
26 C12 C13 C C doub 1.47 N Y
27 C12 C17 C C sing 1.41 N Y
28 C13 C14 C C sing 1.41 N Y
29 C14 C15 C C doub 1.36 N Y
30 C14 H10 C H sing 1.08 N N
31 C15 C16 C C sing 1.4 N Y
32 C15 H11 C H sing 1.08 N N
33 C16 C17 C C doub 1.36 N Y
34 C16 H12 C H sing 1.08 N N
35 C17 H13 C H sing 1.08 N N
36 C18 H14 C H sing 1.09 N N
37 C18 H15 C H sing 1.09 N N
38 C18 H16 C H sing 1.09 N N



AN1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AN1 1lo3 Open in New Window Bound ligand 2 1