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L1Y : Summary
Code ![](/pdbe/static/images/help.png)
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L1Y
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C15 H16 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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276.285 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O |
SMILES
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CACTVS |
3.385 |
OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AIBKYDBZFDNIIN-NEPJUHHUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-01-31
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-31
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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L1Y : 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 |
C10 |
C |
C1 |
S |
N |
N |
0 |
-1.304 |
0.523 |
0.563 |
2 |
C12 |
C |
C2 |
N |
N |
N |
0 |
-1.443 |
1.809 |
1.402 |
3 |
C14 |
C |
C3 |
N |
N |
N |
0 |
-3.633 |
1.343 |
0.484 |
4 |
O17 |
O |
O1 |
N |
N |
N |
0 |
-4.983 |
-0.695 |
-0.995 |
5 |
C01 |
C |
C4 |
N |
Y |
N |
0 |
2.857 |
-0.47 |
1.051 |
6 |
C02 |
C |
C5 |
N |
Y |
N |
0 |
3.776 |
-0.271 |
0.019 |
7 |
C03 |
C |
C6 |
N |
Y |
N |
0 |
3.352 |
0.26 |
-1.201 |
8 |
C04 |
C |
C7 |
N |
Y |
N |
0 |
2.026 |
0.587 |
-1.387 |
9 |
C05 |
C |
C8 |
N |
Y |
N |
0 |
1.106 |
0.388 |
-0.354 |
10 |
C06 |
C |
C9 |
N |
Y |
N |
0 |
1.531 |
-0.149 |
0.865 |
11 |
C07 |
C |
C10 |
N |
N |
N |
0 |
-0.312 |
0.738 |
-0.552 |
12 |
C08 |
C |
C11 |
N |
N |
N |
0 |
-3.192 |
-1.135 |
0.471 |
13 |
C09 |
C |
C12 |
N |
N |
N |
0 |
-4.498 |
-1.468 |
-0.203 |
14 |
C11 |
C |
C13 |
R |
N |
N |
0 |
-2.696 |
0.226 |
-0.021 |
15 |
C13 |
C |
C14 |
N |
N |
N |
0 |
-2.68 |
2.522 |
0.803 |
16 |
C18 |
C |
C15 |
N |
N |
N |
0 |
5.199 |
-0.621 |
0.218 |
17 |
O15 |
O |
O2 |
N |
N |
N |
0 |
-5.123 |
-2.622 |
0.077 |
18 |
O16 |
O |
O3 |
N |
N |
N |
0 |
-0.681 |
1.198 |
-1.61 |
19 |
O19 |
O |
O4 |
N |
N |
N |
0 |
6.086 |
-0.429 |
-0.778 |
20 |
O20 |
O |
O5 |
N |
N |
N |
0 |
5.569 |
-1.082 |
1.279 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.981 |
-0.303 |
1.196 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.614 |
1.565 |
2.45 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.555 |
2.432 |
1.295 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.343 |
1.626 |
-0.293 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.16 |
1.022 |
1.383 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.186 |
-0.88 |
1.995 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.063 |
0.414 |
-1.999 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.699 |
0.998 |
-2.33 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.82 |
-0.303 |
1.664 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.338 |
-1.1 |
1.55 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.453 |
-1.9 |
0.229 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.655 |
0.237 |
-1.11 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.13 |
3.195 |
1.533 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.414 |
3.06 |
-0.107 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.958 |
-2.792 |
-0.38 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.004 |
-0.673 |
-0.601 |
L1Y : Chemical Bonds
Total Number of Bonds: 37
L1Y : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
L1Y |
6nu6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724264720120) |
Bound ligand
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4 |
1 |
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