Chemical Components in the PDB

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1HB : Summary

Code

1HB

One-letter code

X

Molecule name

(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide

Synonyms

N,N-dimethyl-L-glutamine aldehyde, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide
OpenEye OEToolkits 1.7.6 (4S)-4-azanyl-N,N-dimethyl-5-oxidanyl-pentanamide

Formula

C7 H16 N2 O2

Formal charge

0

Molecular weight

160.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(C)C)CCC(N)CO
SMILES CACTVS 3.370 CN(C)C(=O)CC[CH](N)CO
SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CCC(CO)N
Canonical SMILES CACTVS 3.370 CN(C)C(=O)CC[C@H](N)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CC[C@@H](CO)N

IUPAC InChI

InChI=1S/C7H16N2O2/c1-9(2)7(11)4-3-6(8)5-10/h6,10H,3-5,8H2,1-2H3/t6-/m0/s1

IUPAC InChI key

MLUJTSZAHCOXIF-LURJTMIESA-N
1HB

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned



1HB : Atoms of Molecule

Total Number of Atoms: 27
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 3.301 -0.719 0.125
2 CD C CD N N N 0 -1.663 -0.395 -0.017
3 CG C CG N N N 0 -0.386 0.384 0.163
4 N N N N N N 0 2.233 1.23 -0.904
5 OE1 O OE1 N N N 0 -1.62 -1.583 -0.26
6 NE2 N NE2 N N N 0 -2.853 0.228 0.091
7 CH1 C CH1 N N N 0 -4.095 -0.53 -0.084
8 CH2 C CH2 N N N 0 -2.905 1.662 0.384
9 CA C CA S N N 0 2.109 0.238 0.173
10 CB C CB N N N 0 0.812 -0.553 -0.01
11 O O O N N N 0 4.502 0.0010 0.411
12 H1 H H1 N N N 0 -0.336 1.178 -0.583
13 H2 H H2 N N N 0 -0.364 0.821 1.161
14 H3 H H3 N N N 0 2.252 0.782 -1.807
15 H4 H H4 N N N 0 1.492 1.913 -0.854
16 H6 H H6 N N N 0 -4.419 -0.924 0.879
17 H7 H H7 N N N 0 -4.867 0.126 -0.487
18 H8 H H8 N N N 0 -3.923 -1.355 -0.775
19 H9 H H9 N N N 0 -2.902 2.224 -0.551
20 H10 H H10 N N N 0 -3.816 1.887 0.939
21 H11 H H11 N N N 0 -2.037 1.943 0.979
22 H12 H H12 N N N 0 2.091 0.748 1.136
23 H13 H H13 N N N 0 0.762 -1.346 0.736
24 H14 H H14 N N N 0 0.79 -0.99 -1.008
25 H15 H H15 N N N 0 5.3 -0.544 0.398
26 H16 H H16 N N N 0 3.165 -1.507 0.865
27 H17 H H17 N N N 0 3.371 -1.162 -0.869



1HB : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OE1 CD O C doub 1.21 N N
2 CH2 NE2 C N sing 1.46 N N
3 CD NE2 C N sing 1.35 N N
4 CD CG C C sing 1.51 N N
5 NE2 CH1 N C sing 1.47 N N
6 CB CG C C sing 1.53 N N
7 CB CA C C sing 1.53 N N
8 C CA C C sing 1.53 N N
9 C O C O sing 1.43 N N
10 CA N C N sing 1.47 N N
11 CG H1 C H sing 1.09 N N
12 CG H2 C H sing 1.09 N N
13 N H3 N H sing 1.01 N N
14 N H4 N H sing 1.01 N N
15 CH1 H6 C H sing 1.09 N N
16 CH1 H7 C H sing 1.09 N N
17 CH1 H8 C H sing 1.09 N N
18 CH2 H9 C H sing 1.09 N N
19 CH2 H10 C H sing 1.09 N N
20 CH2 H11 C H sing 1.09 N N
21 CA H12 C H sing 1.09 N N
22 CB H13 C H sing 1.09 N N
23 CB H14 C H sing 1.09 N N
24 O H15 O H sing 0.97 N N
25 C H16 C H sing 1.09 N N
26 C H17 C H sing 1.09 N N



1HB : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1HB 4imz Open in New Window Polymer component 1 1
1HB 4inh Open in New Window Polymer component 8 1