Chemical Components in the PDB

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DAM : Summary

Code

DAM

One-letter code

X

Molecule name

N-METHYL-ALPHA-BETA-DEHYDROALANINE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(methylamino)prop-2-enoic acid
OpenEye OEToolkits 1.7.0 2-(methylamino)prop-2-enoic acid

Formula

C4 H7 N O2

Formal charge

0

Molecular weight

101.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(=C)/NC
SMILES CACTVS 3.370 CNC(=C)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CNC(=C)C(=O)O
Canonical SMILES CACTVS 3.370 CNC(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=C)C(=O)O

IUPAC InChI

InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

IUPAC InChI key

FLEYLGCAQDCGHN-UHFFFAOYSA-N
DAM

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

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



DAM : Atoms of Molecule

Total Number of Atoms: 14
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 1.125 -0.195 0.0
2 CA C CA N N N 0 -0.275 0.27 0.0
3 CB C CB N N N 0 -0.543 1.578 0.0
4 CM C CM N N N 0 -2.711 -0.197 0.0
5 H H HN N N Y 0 -1.126 -1.609 0.0040
6 HB1 H HB1 N N N 0 0.264 2.296 0.0
7 HB2 H HB2 N N N 0 -1.568 1.919 0.0
8 HM1 H HM1 N N N 0 -2.894 0.405 0.89
9 HM2 H HM2 N N N 0 -2.894 0.405 -0.89
10 HM3 H HM3 N N N 0 -3.38 -1.057 0.0
11 HXT H HXT N N Y 0 3.033 0.347 0.0
12 N N N N N N 0 -1.321 -0.659 0.0
13 O O O N N N 0 1.369 -1.386 0.0
14 OXT O OXT N N Y 0 2.132 0.699 0.0



DAM : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CM N C sing 1.46 N N
2 N CA N C sing 1.4 N N
3 N H N H sing 0.97 N N
4 CM HM1 C H sing 1.09 N N
5 CM HM2 C H sing 1.09 N N
6 CM HM3 C H sing 1.09 N N
7 CA CB C C doub 1.34 N N
8 CA C C C sing 1.48 N N
9 CB HB1 C H sing 1.08 N N
10 CB HB2 C H sing 1.08 N N
11 C O C O doub 1.22 N N
12 C OXT C O sing 1.35 N N
13 OXT HXT O H sing 0.97 N N



DAM : Used in PDB Entries

Total Number of PDB Entries: 18
Ligand Code PDB Entry ID Type Total Distinct
DAM 1eva Open in New Window Polymer component 1 1
DAM 1evb Open in New Window Polymer component 1 1
DAM 1fjm Open in New Window Polymer component 2 1
DAM 1lcm Open in New Window Polymer component 1 1
DAM 2iae Open in New Window Polymer component 2 1
DAM 2ie3 Open in New Window Polymer component 1 1
DAM 2npp Open in New Window Polymer component 2 1
DAM 2nyl Open in New Window Polymer component 2 1
DAM 2nym Open in New Window Polymer component 2 1
DAM 3ah8 Open in New Window Polymer component 1 1
DAM 3dw8 Open in New Window Polymer component 2 1
DAM 3fga Open in New Window Polymer component 1 1
DAM 5hsv Open in New Window Polymer component 4 1
DAM 5jpf Open in New Window Polymer component 1 1
DAM 6dno Open in New Window Polymer component 1 1
DAM 6obq Open in New Window Polymer component 2 1
DAM 6obr Open in New Window Polymer component 2 1
DAM 6obu Open in New Window Polymer component 2 1