Chemical Components in the PDB

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R4E : Summary

Code

R4E

One-letter code

X

Molecule name

5-amino-3-pentylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-pentylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 5-azanyl-3-pentyl-2H-isoquinolin-1-one

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cccc(c2C=C(N1)CCCCC)N
SMILES CACTVS 3.385 CCCCCC1=Cc2c(N)cccc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 CCCCCC1=Cc2c(cccc2N)C(=O)N1
Canonical SMILES CACTVS 3.385 CCCCCC1=Cc2c(N)cccc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC1=Cc2c(cccc2N)C(=O)N1

IUPAC InChI

InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)

IUPAC InChI key

LHCBLZMUDUKRFG-UHFFFAOYSA-N
R4E

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-08

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned



R4E : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N Y N 0 -3.463 0.971 -0.493
2 CAB C CAB N Y N 0 -4.321 -0.096 -0.64
3 CAC C CAC N Y N 0 -3.889 -1.394 -0.407
4 CAD C CAD N Y N 0 -2.584 -1.644 -0.02
5 CAE C CAE N Y N 0 -1.695 -0.572 0.136
6 CAF C CAF N Y N 0 -2.141 0.747 -0.104
7 CAG C CAG N N N 0 -1.186 1.847 0.068
8 CAH C CAH N N N 0 -0.304 -0.772 0.542
9 CAI C CAI N N N 0 0.505 0.292 0.676
10 NAJ N NAJ N N N 0 0.078 1.569 0.445
11 OAK O OAK N N N 0 -1.53 2.999 -0.129
12 CAL C CAL N N N 0 1.935 0.069 1.096
13 NAM N NAM N N N 0 -2.158 -2.952 0.214
14 CAQ C CAQ N N N 0 6.621 -0.528 -0.535
15 CAN C CAN N N N 0 2.826 -0.003 -0.146
16 CAO C CAO N N N 0 4.278 -0.23 0.28
17 CAP C CAP N N N 0 5.169 -0.302 -0.962
18 HAA H HAA N N N 0 -3.809 1.977 -0.682
19 HAB H HAB N N N 0 -5.343 0.08 -0.941
20 HAC H HAC N N N 0 -4.578 -2.217 -0.528
21 HAH H HAH N N N 0 0.069 -1.768 0.734
22 HNAJ H HNAJ N N N 0 0.705 2.3 0.556
23 HAL H HAL N N N 0 2.261 0.894 1.729
24 HAN H HAN N N N 0 2.5 -0.829 -0.78
25 HALA H HALA N N N 0 2.009 -0.867 1.651
26 HNAM H HNAM N N N 0 -2.777 -3.691 0.105
27 HNAA H HNAA N N N 0 -1.242 -3.123 0.485
28 HANA H HANA N N N 0 2.752 0.932 -0.701
29 HAO H HAO N N N 0 4.603 0.596 0.913
30 HAOA H HAOA N N N 0 4.352 -1.165 0.835
31 HAP H HAP N N N 0 4.843 -1.127 -1.595
32 HAPA H HAPA N N N 0 5.094 0.633 -1.517
33 HAQ H HAQ N N N 0 7.255 -0.579 -1.42
34 HAQA H HAQA N N N 0 6.946 0.297 0.098
35 HAQB H HAQB N N N 0 6.695 -1.463 0.02



R4E : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAB C C doub 1.38 N Y
2 CAA CAF C C sing 1.4 N Y
3 CAB CAC C C sing 1.39 N Y
4 CAC CAD C C doub 1.38 N Y
5 CAD CAE C C sing 1.4 N Y
6 CAD NAM C N sing 1.4 N N
7 CAE CAF C C doub 1.41 N Y
8 CAE CAH C C sing 1.46 N N
9 CAF CAG C C sing 1.47 N N
10 CAG NAJ C N sing 1.35 N N
11 CAG OAK C O doub 1.22 N N
12 CAH CAI C C doub 1.34 N N
13 CAI NAJ C N sing 1.37 N N
14 CAI CAL C C sing 1.51 N N
15 CAL CAN C C sing 1.53 N N
16 CAN CAO C C sing 1.53 N N
17 CAO CAP C C sing 1.53 N N
18 CAP CAQ C C sing 1.53 N N
19 CAA HAA C H sing 1.08 N N
20 CAB HAB C H sing 1.08 N N
21 CAC HAC C H sing 1.08 N N
22 CAH HAH C H sing 1.08 N N
23 NAJ HNAJ N H sing 0.97 N N
24 CAL HAL C H sing 1.09 N N
25 CAL HALA C H sing 1.09 N N
26 NAM HNAM N H sing 0.97 N N
27 NAM HNAA N H sing 0.97 N N
28 CAN HAN C H sing 1.09 N N
29 CAN HANA C H sing 1.09 N N
30 CAO HAO C H sing 1.09 N N
31 CAO HAOA C H sing 1.09 N N
32 CAP HAP C H sing 1.09 N N
33 CAP HAPA C H sing 1.09 N N
34 CAQ HAQ C H sing 1.09 N N
35 CAQ HAQA C H sing 1.09 N N
36 CAQ HAQB C H sing 1.09 N N



R4E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
R4E 4uvs Open in New Window Bound ligand 2 1