![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
3IB : Summary
Code ![](/pdbe/static/images/help.png)
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3IB
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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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3-INDOLEBUTYRIC 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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C12 H13 N O2
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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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203.237 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 |
10.04 |
O=C(O)CCCc2c1ccccc1nc2 |
SMILES
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CACTVS |
3.341 |
OC(=O)CCCc1c[nH]c2ccccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CCCc1c[nH]c2ccccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JTEDVYBZBROSJT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (15 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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3IB : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
1.9 |
0.477 |
-2.373 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.077 |
-0.032 |
-1.116 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
0.917 |
-0.522 |
-0.652 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.447 |
-0.595 |
-1.809 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-2.12 |
-0.259 |
-2.95 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.46 |
0.365 |
-4.0 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.117 |
0.657 |
-3.911 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.587 |
0.324 |
-2.759 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-0.084 |
-0.314 |
-1.7 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.689 |
-1.17 |
0.689 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.295 |
-0.101 |
1.71 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.064 |
-0.758 |
3.073 |
13 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-0.324 |
0.293 |
4.079 |
14 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.577 |
-0.054 |
5.35 |
15 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-0.407 |
1.45 |
3.741 |
16 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
2.595 |
0.885 |
-2.912 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.013 |
-0.039 |
-0.576 |
18 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.967 |
-1.08 |
-0.997 |
19 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.174 |
-0.481 |
-3.036 |
20 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.006 |
0.625 |
-4.895 |
21 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.387 |
1.144 |
-4.732 |
22 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
1.605 |
-1.663 |
1.014 |
23 |
H102 |
H |
2H10 |
N |
N |
N |
0 |
-0.11 |
-1.906 |
0.606 |
24 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
-0.62 |
0.391 |
1.385 |
25 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
1.094 |
0.634 |
1.793 |
26 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
0.98 |
-1.252 |
3.398 |
27 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
-0.735 |
-1.495 |
2.99 |
28 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-0.826 |
0.62 |
5.996 |
3IB : Chemical Bonds
Total Number of Bonds: 29
3IB : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
3IB |
2ay6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724853204157) |
Bound ligand
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1 |
1 |
3IB |
2gj6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724853204157) |
Bound ligand
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1 |
1 |
3IB |
7kig ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724853204157) |
Bound ligand
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1 |
1 |
3IB |
7un2 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724853204157) |
Bound ligand
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1 |
1 |
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