Chemical Components in the PDB

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IAV : Summary

Code

IAV

One-letter code

X

Molecule name

N-[1H-INDOL-3-YL-ACETYL]VALINE ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1H-indol-3-ylacetyl)-L-valine
OpenEye OEToolkits 1.5.0 (2S)-2-[2-(1H-indol-3-yl)ethanoylamino]-3-methyl-butanoic acid

Formula

C15 H18 N2 O3

Formal charge

0

Molecular weight

274.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2

IUPAC InChI

InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

IUPAC InChI key

AZEGJHGXTSUPPG-AWEZNQCLSA-N
IAV

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



IAV : Atoms of Molecule

Total Number of Atoms: 38
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 -0.205 -0.419 -0.949
2 C10 C C10 N N N 0 -0.5 -0.786 0.169
3 N2 N N2 N N N 0 -1.787 -0.766 0.568
4 C11 C C11 S N N 0 -2.83 -0.3 -0.349
5 C12 C C12 N N N 0 -2.933 1.202 -0.271
6 O2 O O2 N N N 0 -3.829 1.853 -1.03
7 O3 O O3 N N N 0 -2.209 1.819 0.473
8 C13 C C13 N N N 0 -4.171 -0.924 0.045
9 C14 C C14 N N N 0 -4.586 -0.411 1.425
10 C15 C C15 N N N 0 -5.235 -0.537 -0.984
11 C9 C C9 N N N 0 0.574 -1.266 1.112
12 C2 C C2 N Y N 0 1.914 -1.19 0.428
13 C1 C C1 N Y N 0 2.537 -2.186 -0.221
14 N1 N N1 N Y N 0 3.735 -1.745 -0.714
15 C8 C C8 N Y N 0 3.917 -0.421 -0.385
16 C6 C C6 N Y N 0 4.934 0.496 -0.631
17 C7 C C7 N Y N 0 2.782 -0.013 0.339
18 C3 C C3 N Y N 0 2.692 1.297 0.813
19 C4 C C4 N Y N 0 3.703 2.181 0.56
20 C5 C C5 N Y N 0 4.822 1.785 -0.159
21 HN2 H HN2 N N N 0 -2.023 -1.059 1.462
22 H11 H H11 N N N 0 -2.578 -0.595 -1.367
23 HO3 H HO3 N N N 0
24 H13 H H13 N N N 0 -4.072 -2.009 0.075
25 H141 H 1H14 N N N 0 -4.685 0.674 1.395
26 H142 H 2H14 N N N 0 -5.541 -0.855 1.706
27 H143 H 3H14 N N N 0 -3.828 -0.686 2.159
28 H151 H 1H15 N N N 0 -5.334 0.548 -1.014
29 H152 H 2H15 N N N 0 -4.939 -0.903 -1.967
30 H153 H 3H15 N N N 0 -6.19 -0.982 -0.703
31 HN1 H HN1 N N N 0 4.362 -2.286 -1.219
32 HC91 H 1HC9 N N N 0 0.584 -0.636 2.002
33 HC92 H 2HC9 N N N 0 0.37 -2.297 1.4
34 HC1 H HC1 N N N 0 2.15 -3.188 -0.337
35 HC6 H HC6 N N N 0 5.809 0.197 -1.189
36 HC3 H HC3 N N N 0 1.824 1.612 1.374
37 HC4 H HC4 N N N 0 3.63 3.196 0.923
38 HC5 H HC5 N N N 0 5.613 2.495 -0.35



IAV : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C10 O C doub 1.21 N N
2 C10 N2 C N sing 1.35 N N
3 C10 C9 C C sing 1.51 N N
4 N2 C11 N C sing 1.46 N N
5 N2 HN2 N H sing 0.97 N N
6 C11 C12 C C sing 1.51 N N
7 C11 C13 C C sing 1.53 N N
8 C11 H11 C H sing 1.09 N N
9 C12 O2 C O doub 1.34 N N
10 C12 O3 C O sing 1.21 N N
11 O3 HO3 O H sing N N
12 C13 C14 C C sing 1.53 N N
13 C13 C15 C C sing 1.53 N N
14 C13 H13 C H sing 1.09 N N
15 C14 H141 C H sing 1.09 N N
16 C14 H142 C H sing 1.09 N N
17 C14 H143 C H sing 1.09 N N
18 C15 H151 C H sing 1.09 N N
19 C15 H152 C H sing 1.09 N N
20 C15 H153 C H sing 1.09 N N
21 C9 C2 C C sing 1.51 N N
22 C9 HC91 C H sing 1.09 N N
23 C9 HC92 C H sing 1.09 N N
24 C2 C1 C C doub 1.34 N Y
25 C2 C7 C C sing 1.47 N Y
26 C1 N1 C N sing 1.37 N Y
27 C1 HC1 C H sing 1.08 N N
28 N1 C8 N C sing 1.38 N Y
29 N1 HN1 N H sing 0.97 N N
30 C8 C6 C C doub 1.39 N Y
31 C8 C7 C C sing 1.41 N Y
32 C6 C5 C C sing 1.38 N Y
33 C6 HC6 C H sing 1.08 N N
34 C7 C3 C C doub 1.4 N Y
35 C3 C4 C C sing 1.37 N Y
36 C3 HC3 C H sing 1.08 N N
37 C4 C5 C C doub 1.39 N Y
38 C4 HC4 C H sing 1.08 N N
39 C5 HC5 C H sing 1.08 N N



IAV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IAV 1k7f Open in New Window Bound ligand 1 1