Chemical Components in the PDB

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ALE : Summary

Code

ALE

One-letter code

X

Molecule name

L-EPINEPHRINE

Synonyms

ADRENALINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol

Formula

C9 H13 N O3

Formal charge

0

Molecular weight

183.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(O)CNC
SMILES CACTVS 3.370 CNC[CH](O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CNCC(c1ccc(c(c1)O)O)O
Canonical SMILES CACTVS 3.370 CNC[C@H](O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC[C@@H](c1ccc(c(c1)O)O)O

IUPAC InChI

InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

IUPAC InChI key

UCTWMZQNUQWSLP-VIFPVBQESA-N
ALE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



ALE : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.054 0.2 0.383
2 C2 C C2 N Y N 0 0.791 -0.87 0.613
3 C3 C C3 N Y N 0 2.124 -0.793 0.243
4 C4 C C4 N Y N 0 2.609 0.364 -0.359
5 C5 C C5 N Y N 0 1.758 1.433 -0.586
6 C6 C C6 N Y N 0 0.429 1.349 -0.215
7 O1 O O1 N N N 0 2.955 -1.845 0.469
8 O2 O O2 N N N 0 3.917 0.445 -0.724
9 O3 O O3 N N N 0 -1.956 1.394 1.224
10 C9 C C9 N N N 0 -4.583 -0.845 -1.17
11 N1 N N1 N N N 0 -3.751 -0.419 -0.036
12 C8 C C8 N N N 0 -2.337 -0.333 -0.424
13 C7 C C7 R N N 0 -1.505 0.112 0.78
14 H2 H H2 N N N 0 0.411 -1.767 1.081
15 H6 H H6 N N N 0 -0.234 2.183 -0.393
16 H7 H H7 N N N 0 -1.617 -0.612 1.587
17 H1 H H1 N N N 0 2.995 -2.479 -0.261
18 H5 H H5 N N N 0 2.133 2.332 -1.053
19 HA H HA N N N 0 4.094 0.139 -1.624
20 H3 H H3 N N N 0 -1.885 2.089 0.555
21 H91C H H91C N N N 0 -4.254 -1.826 -1.514
22 H92C H H92C N N N 0 -5.625 -0.9 -0.856
23 H93C H H93C N N N 0 -4.486 -0.124 -1.983
24 HB H HB N N N 0 -4.077 0.458 0.341
25 H81C H H81C N N N 0 -1.993 -1.31 -0.762
26 H82C H H82C N N N 0 -2.224 0.391 -1.231



ALE : 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 C1 C2 C C sing 1.38 N Y
2 C1 C6 C C doub 1.38 N Y
3 C1 C7 C C sing 1.51 N N
4 C2 C3 C C doub 1.39 N Y
5 C3 C4 C C sing 1.39 N Y
6 C3 O1 C O sing 1.36 N N
7 C4 C5 C C doub 1.39 N Y
8 C4 O2 C O sing 1.36 N N
9 C5 C6 C C sing 1.38 N Y
10 O3 C7 O C sing 1.43 N N
11 C9 N1 C N sing 1.47 N N
12 N1 C8 N C sing 1.47 N N
13 C8 C7 C C sing 1.53 N N
14 C2 H2 C H sing 1.08 N N
15 C6 H6 C H sing 1.08 N N
16 C7 H7 C H sing 1.09 N N
17 O1 H1 O H sing 0.97 N N
18 C5 H5 C H sing 1.08 N N
19 O2 HA O H sing 0.97 N N
20 O3 H3 O H sing 0.97 N N
21 C9 H91C C H sing 1.09 N N
22 C9 H92C C H sing 1.09 N N
23 C9 H93C C H sing 1.09 N N
24 N1 HB N H sing 1.01 N N
25 C8 H81C C H sing 1.09 N N
26 C8 H82C C H sing 1.09 N N



ALE : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
ALE 2hkk Open in New Window Bound ligand 1 1
ALE 4a7u Open in New Window Bound ligand 2 1
ALE 4ldo Open in New Window Bound ligand 1 1
ALE 7brn Open in New Window Bound ligand 1 1
ALE 7bts Open in New Window Bound ligand 1 1