Chemical Components in the PDB

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LNR : Summary

Code

LNR

One-letter code

X

Molecule name

L-NOREPINEPHRINE

Synonyms

NORADRENALINE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
OpenEye OEToolkits 1.7.6 4-[(1R)-2-azanyl-1-oxidanyl-ethyl]benzene-1,2-diol

Formula

C8 H11 N O3

Formal charge

0

Molecular weight

169.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(O)CN
SMILES CACTVS 3.370 NC[CH](O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C(CN)O)O)O
Canonical SMILES CACTVS 3.370 NC[C@H](O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1[C@H](CN)O)O)O

IUPAC InChI

InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

IUPAC InChI key

SFLSHLFXELFNJZ-QMMMGPOBSA-N
LNR

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



LNR : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAE C CAE N Y N 0 -1.327 1.542 0.27
2 CAF C CAF N Y N 0 0.021 1.313 0.066
3 CAG C CAG N Y N 0 -0.424 -1.008 -0.333
4 CAH C CAH N N N 0 2.633 -0.435 0.879
5 CAI C CAI N Y N 0 -2.23 0.495 0.176
6 CAJ C CAJ N Y N 0 -1.776 -0.786 -0.124
7 CAK C CAK N Y N 0 0.471 0.042 -0.237
8 CAL C CAL R N N 0 1.941 -0.201 -0.465
9 HAE H HAE N N N 0 -1.677 2.537 0.502
10 HAF H HAF N N N 0 0.724 2.13 0.139
11 HAG H HAG N N N 0 -0.07 -2.0 -0.57
12 HAH H HAH N N N 0 2.504 0.443 1.512
13 HAHA H HAHA N N N 0 2.193 -1.304 1.368
14 HAL H HAL N N N 0 2.07 -1.079 -1.098
15 HNAA H HNAA N N N 0 4.484 0.092 0.147
16 HNAB H HNAB N N N 0 4.546 -0.829 1.531
17 HOAB H HOAB N N N 0 -3.837 0.618 1.297
18 HOAC H HOAC N N N 0 -3.015 -1.95 -1.106
19 HOAD H HOAD N N N 0 2.44 1.757 -0.599
20 NAA N NAA N N N 0 4.066 -0.672 0.657
21 OAB O OAB N N N 0 -3.556 0.719 0.377
22 OAC O OAC N N N 0 -2.658 -1.817 -0.217
23 OAD O OAD N N N 0 2.518 0.938 -1.107



LNR : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAJ OAC C O sing 1.36 N N
2 OAC HOAC O H sing 0.97 N N
3 CAG CAJ C C doub 1.39 N Y
4 CAJ CAI C C sing 1.39 N Y
5 CAK CAG C C sing 1.38 N Y
6 CAG HAG C H sing 1.08 N N
7 CAE CAI C C doub 1.39 N Y
8 CAI OAB C O sing 1.36 N N
9 OAB HOAB O H sing 0.97 N N
10 CAF CAE C C sing 1.38 N Y
11 CAE HAE C H sing 1.08 N N
12 CAK CAF C C doub 1.38 N Y
13 CAF HAF C H sing 1.08 N N
14 CAL CAK C C sing 1.51 N N
15 CAH CAL C C sing 1.53 N N
16 OAD CAL O C sing 1.43 N N
17 CAL HAL C H sing 1.09 N N
18 OAD HOAD O H sing 0.97 N N
19 NAA CAH N C sing 1.47 N N
20 CAH HAH C H sing 1.09 N N
21 CAH HAHA C H sing 1.09 N N
22 NAA HNAA N H sing 1.01 N N
23 NAA HNAB N H sing 1.01 N N



LNR : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
LNR 2qeo Open in New Window Bound ligand 2 1
LNR 3dye Open in New Window Bound ligand 1 1
LNR 3hcd Open in New Window Bound ligand 2 1
LNR 4pah Open in New Window Bound ligand 1 1
LNR 4y4j Open in New Window Bound ligand 1 1
LNR 6m0z Open in New Window Bound ligand 1 1
LNR 6m2r Open in New Window Bound ligand 1 1