Chemical Components in the PDB

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DHA : Summary

Code

DHA

One-letter code

S

Molecule name

2-AMINO-ACRYLIC ACID

Synonyms

2,3-DIDEHYDROALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminoprop-2-enoic acid
OpenEye OEToolkits 1.5.0 2-aminoprop-2-enoic acid

Formula

C3 H5 N O2

Formal charge

0

Molecular weight

87.077 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=C)\N
SMILES CACTVS 3.341 NC(=C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C=C(C(=O)O)N
Canonical SMILES CACTVS 3.341 NC(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=C(C(=O)O)N

IUPAC InChI

InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

IUPAC InChI key

UQBOJOOOTLPNST-UHFFFAOYSA-N
DHA

wwPDB Information

Atom count

11 (6 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

1999-11-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DHA : Atoms of Molecule

Total Number of Atoms: 11
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -0.705 -0.084 0.0
2 CA C CA N N N 0 0.77 -0.054 0.0
3 CB C CB N N N 0 1.46 -1.198 0.0
4 H H HN1 N N N 0 2.415 1.19 0.0
5 H2 H HN2 N N Y 0 0.944 2.001 -0.0040
6 HB1 H HB2 N N N 0 2.54 -1.177 0.0
7 HB2 H HB3 N N N 0 0.939 -2.144 0.0
8 HXT H HXT N N Y 0 -2.366 1.0 0.0
9 N N N N N N 0 1.445 1.171 0.0
10 O O O N N N 0 -1.291 -1.148 0.0
11 OXT O OXT N N Y 0 -1.401 1.07 0.0



DHA : Chemical Bonds

Total Number of Bonds: 10
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.4 N N
2 N H N H sing 0.97 N N
3 N H2 N H sing 0.97 N N
4 CA CB C C doub 1.34 N N
5 CA C C C sing 1.48 N N
6 CB HB1 C H sing 1.08 N N
7 CB HB2 C H sing 1.08 N N
8 C O C O doub 1.21 N N
9 C OXT C O sing 1.35 N N
10 OXT HXT O H sing 0.97 N N



DHA : Used in PDB Entries

Total Number of PDB Entries: 30
Ligand Code PDB Entry ID Type Total Distinct
DHA 1e9w Open in New Window Polymer component 3 3
DHA 1lk9 Open in New Window Bound ligand 1 1
DHA 1mqx Open in New Window Polymer component 1 1
DHA 1mqy Open in New Window Polymer component 1 1
DHA 1mqz Open in New Window Polymer component 1 1
DHA 1oln Open in New Window Polymer component 3 3
DHA 1qow Open in New Window Polymer component 6 1
DHA 1w9n Open in New Window Polymer component 1 1
DHA 1wco Open in New Window Polymer component 2 2
DHA 2g2s Open in New Window Polymer component 1 1
DHA 2g5z Open in New Window Polymer component 1 1
DHA 2jq7 Open in New Window Polymer component 3 3
DHA 2ktn Open in New Window Polymer component 1 1
DHA 2kto Open in New Window Polymer component 1 1
DHA 2l2w Open in New Window Polymer component 3 3
DHA 2l2x Open in New Window Polymer component 2 2
DHA 2l2y Open in New Window Polymer component 2 2
DHA 2l2z Open in New Window Polymer component 3 3
DHA 2mh5 Open in New Window Polymer component 1 1
DHA 2zjp Open in New Window Polymer component 1 1
DHA 3cf5 Open in New Window Polymer component 3 3
DHA 3fpz Open in New Window Polymer component 2 1
DHA 3jsk Open in New Window Polymer component 16 1
DHA 4fn5 Open in New Window Polymer component 1 1
DHA 4hp2 Open in New Window Polymer component 6 3
DHA 4mxi Open in New Window Polymer component 7 1
DHA 4okf Open in New Window Polymer component 1 1
DHA 5d8h Open in New Window Polymer component 3 3
DHA 5oe7 Open in New Window Polymer component 1 1
DHA 6mxf Open in New Window Polymer component 3 3