Chemical Components in the PDB

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VAL : Summary

Code

VAL

One-letter code

V

Molecule name

VALINE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-valine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-methyl-butanoic acid

Formula

C5 H11 N O2

Formal charge

0

Molecular weight

117.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(C)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

IUPAC InChI key

KZSNJWFQEVHDMF-BYPYZUCNSA-N

Is part of

VPF , ZXX
VAL

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



VAL : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 1.564 -0.642 0.454
2 CA C CA S N N 0 0.145 -0.698 0.079
3 C C C N N N 0 -0.037 -0.093 -1.288
4 O O O N N N 0 0.703 0.784 -1.664
5 CB C CB N N N 0 -0.682 0.086 1.098
6 CG1 C CG1 N N N 0 -0.497 -0.528 2.487
7 CG2 C CG2 N N N 0 -0.218 1.543 1.119
8 OXT O OXT N N Y 0 -1.022 -0.529 -2.089
9 H H H N N N 0 1.825 0.332 0.455
10 H2 H HN2 N N Y 0 1.624 -0.959 1.41
11 HA H HA N N N 0 -0.186 -1.736 0.064
12 HB H HB N N N 0 -1.736 0.044 0.82
13 HG11 H 1HG1 N N N 0 -1.087 0.031 3.214
14 HG12 H 2HG1 N N N 0 -0.828 -1.566 2.472
15 HG13 H 3HG1 N N N 0 0.555 -0.486 2.765
16 HG21 H 1HG2 N N N 0 0.835 1.585 1.397
17 HG22 H 2HG2 N N N 0 -0.35 1.981 0.13
18 HG23 H 3HG2 N N N 0 -0.808 2.103 1.845
19 HXT H HXT N N Y 0 -1.139 -0.14 -2.967



VAL : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA CB C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 CB CG1 C C sing 1.53 N N
10 CB CG2 C C sing 1.53 N N
11 CB HB C H sing 1.09 N N
12 CG1 HG11 C H sing 1.09 N N
13 CG1 HG12 C H sing 1.09 N N
14 CG1 HG13 C H sing 1.09 N N
15 CG2 HG21 C H sing 1.09 N N
16 CG2 HG22 C H sing 1.09 N N
17 CG2 HG23 C H sing 1.09 N N
18 OXT HXT O H sing 0.97 N N



VAL : Used in PDB Entries

Total Number of PDB Entries: 107
Ligand Code PDB Entry ID Type Total Distinct
VAL 1fjt Open in New Window Bound ligand 1 1
VAL 1gxw Open in New Window Bound ligand 1 1
VAL 1kei Open in New Window Bound ligand 1 1
VAL 1kob Open in New Window Bound ligand 1 1
VAL 1lna Open in New Window Bound ligand 1 1
VAL 1lnb Open in New Window Bound ligand 1 1
VAL 1lnc Open in New Window Bound ligand 1 1
VAL 1lnd Open in New Window Bound ligand 1 1
VAL 1lne Open in New Window Bound ligand 1 1
VAL 1lnf Open in New Window Bound ligand 1 1
VAL 1pca Open in New Window Bound ligand 1 1
VAL 1t4s Open in New Window Bound ligand 3 1
VAL 1tlx Open in New Window Bound ligand 1 1
VAL 1ue0 Open in New Window Bound ligand 1 1
VAL 1z18 Open in New Window Bound ligand 1 1
VAL 2a4o Open in New Window Bound ligand 1 1
VAL 2bo9 Open in New Window Bound ligand 2 1
VAL 2cki Open in New Window Bound ligand 2 1
VAL 2eii Open in New Window Bound ligand 2 1
VAL 2hgv Open in New Window Bound ligand 1 1
VAL 2tlx Open in New Window Bound ligand 1 1
VAL 2tpi Open in New Window Bound ligand 1 1
VAL 3b3v Open in New Window Bound ligand 1 1
VAL 3dnz Open in New Window Bound ligand 1 1
VAL 3do0 Open in New Window Bound ligand 1 1
VAL 3do1 Open in New Window Bound ligand 1 1
VAL 3do2 Open in New Window Bound ligand 1 1
VAL 3ip7 Open in New Window Bound ligand 1 1
VAL 3lkb Open in New Window Bound ligand 2 1
VAL 3ls7 Open in New Window Bound ligand 1 1
VAL 3lum Open in New Window Bound ligand 4 1
VAL 3lun Open in New Window Bound ligand 1 1
VAL 3q45 Open in New Window Bound ligand 9 1
VAL 3tmn Open in New Window Bound ligand 1 1
VAL 3tpi Open in New Window Bound ligand 1 1
VAL 3wol Open in New Window Bound ligand 2 1
VAL 3wom Open in New Window Bound ligand 2 1
VAL 3won Open in New Window Bound ligand 2 1
VAL 3zi6 Open in New Window Bound ligand 1 1
VAL 4nv3 Open in New Window Bound ligand 2 1
VAL 4oxv Open in New Window Bound ligand 1 1
VAL 4q40 Open in New Window Bound ligand 4 1
VAL 4qfp Open in New Window Bound ligand 2 1
VAL 4qym Open in New Window Bound ligand 2 1
VAL 4tpi Open in New Window Bound ligand 2 1
VAL 4v6y Open in New Window Bound ligand 1 1
VAL 4v6z Open in New Window Bound ligand 1 1
VAL 4v70 Open in New Window Bound ligand 1 1
VAL 4v71 Open in New Window Bound ligand 1 1
VAL 4v72 Open in New Window Bound ligand 1 1
VAL 4v73 Open in New Window Bound ligand 1 1
VAL 4v74 Open in New Window Bound ligand 1 1
VAL 4v75 Open in New Window Bound ligand 1 1
VAL 4v76 Open in New Window Bound ligand 1 1
VAL 4v77 Open in New Window Bound ligand 1 1
VAL 4v78 Open in New Window Bound ligand 1 1
VAL 4v79 Open in New Window Bound ligand 1 1
VAL 4v7a Open in New Window Bound ligand 1 1
VAL 5a3y Open in New Window Bound ligand 1 1
VAL 5am9 Open in New Window Bound ligand 2 1
VAL 5ecq Open in New Window Bound ligand 2 1
VAL 5ecr Open in New Window Bound ligand 2 1
VAL 5es7 Open in New Window Bound ligand 1 1
VAL 5fsj Open in New Window Bound ligand 1 1
VAL 5fsp Open in New Window Bound ligand 1 1
VAL 5fss Open in New Window Bound ligand 1 1
VAL 5fxn Open in New Window Bound ligand 1 1
VAL 5k60 Open in New Window Bound ligand 1 1
VAL 5k62 Open in New Window Bound ligand 1 1
VAL 5t9i Open in New Window Bound ligand 1 1
VAL 5t9k Open in New Window Bound ligand 1 1
VAL 5t9q Open in New Window Bound ligand 1 1
VAL 5tac Open in New Window Bound ligand 1 1
VAL 5tad Open in New Window Bound ligand 1 1
VAL 5tae Open in New Window Bound ligand 1 1
VAL 5tai Open in New Window Bound ligand 1 1
VAL 5taj Open in New Window Bound ligand 1 1
VAL 5tak Open in New Window Bound ligand 1 1
VAL 5ypp Open in New Window Bound ligand 6 1
VAL 5ypw Open in New Window Bound ligand 8 1
VAL 5ypy Open in New Window Bound ligand 4 1
VAL 6d5n Open in New Window Bound ligand 1 1
VAL 6d5o Open in New Window Bound ligand 1 1
VAL 6d5p Open in New Window Bound ligand 1 1
VAL 6d5q Open in New Window Bound ligand 1 1
VAL 6d5r Open in New Window Bound ligand 1 1
VAL 6d5s Open in New Window Bound ligand 1 1
VAL 6d5t Open in New Window Bound ligand 1 1
VAL 6d5u Open in New Window Bound ligand 1 1
VAL 6fj2 Open in New Window Bound ligand 1 1
VAL 6fsm Open in New Window Bound ligand 1 1
VAL 6mfw Open in New Window Bound ligand 1 1
VAL 6mfx Open in New Window Bound ligand 1 1
VAL 6q0f Open in New Window Bound ligand 1 1
VAL 6qar Open in New Window Bound ligand 1 1
VAL 6th7 Open in New Window Bound ligand 2 1
VAL 6v76 Open in New Window Bound ligand 2 1
VAL 6vz8 Open in New Window Bound ligand 8 1
VAL 6w3x Open in New Window Bound ligand 2 1
VAL 6wo1 Open in New Window Bound ligand 1 1
VAL 6x9n Open in New Window Bound ligand 1 1
VAL 6y4m Open in New Window Bound ligand 1 1
VAL 6y4n Open in New Window Bound ligand 1 1
VAL 6yu5 Open in New Window Bound ligand 2 1
VAL 7akn Open in New Window Bound ligand 1 1
VAL 7dkb Open in New Window Bound ligand 2 1
VAL 8tln Open in New Window Bound ligand 1 1
VAL 3ufa Open in New Window Sub-component 2 1
VAL 6x3r Open in New Window Sub-component 1 1