Chemical Components in the PDB

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3IB : Summary

Code

3IB

One-letter code

X

Molecule name

3-INDOLEBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1H-indol-3-yl)butanoic acid
OpenEye OEToolkits 1.5.0 4-(1H-indol-3-yl)butanoic acid

Formula

C12 H13 N O2

Formal charge

0

Molecular weight

203.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCc2c1ccccc1nc2
SMILES CACTVS 3.341 OC(=O)CCCc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)O

IUPAC InChI

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

JTEDVYBZBROSJT-UHFFFAOYSA-N
3IB

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.37 N Y
2 N1 C8 N C sing 1.38 N Y
3 N1 HN1 N H sing 0.97 N N
4 C2 C3 C C doub 1.34 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C9 C C sing 1.46 N Y
7 C3 C10 C C sing 1.51 N N
8 C4 C5 C C doub 1.37 N Y
9 C4 C9 C C sing 1.4 N Y
10 C4 H4 C H sing 1.08 N N
11 C5 C6 C C sing 1.39 N Y
12 C5 H5 C H sing 1.08 N N
13 C6 C7 C C doub 1.38 N Y
14 C6 H6 C H sing 1.08 N N
15 C7 C8 C C sing 1.39 N Y
16 C7 H7 C H sing 1.08 N N
17 C8 C9 C C doub 1.41 N Y
18 C10 C11 C C sing 1.53 N N
19 C10 H101 C H sing 1.09 N N
20 C10 H102 C H sing 1.09 N N
21 C11 C12 C C sing 1.53 N N
22 C11 H111 C H sing 1.09 N N
23 C11 H112 C H sing 1.09 N N
24 C12 C13 C C sing 1.51 N N
25 C12 H121 C H sing 1.09 N N
26 C12 H122 C H sing 1.09 N N
27 C13 O1 C O sing 1.34 N N
28 C13 O2 C O doub 1.21 N N
29 O1 HO1 O H sing 0.97 N N



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 Bound ligand 1 1
3IB 2gj6 Open in New Window Bound ligand 1 1
3IB 7kig Open in New Window Bound ligand 1 1
3IB 7un2 Open in New Window Bound ligand 1 1