Chemical Components in the PDB

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G1O : Summary

Code

G1O

One-letter code

X

Molecule name

5-amino-4-methylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-4-methylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 5-azanyl-4-methyl-2H-isoquinolin-1-one

Formula

C10 H10 N2 O

Formal charge

0

Molecular weight

174.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cccc(c2C(=CN1)C)N
SMILES CACTVS 3.385 CC1=CNC(=O)c2cccc(N)c12
SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)c2c1c(ccc2)N
Canonical SMILES CACTVS 3.385 CC1=CNC(=O)c2cccc(N)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)c2c1c(ccc2)N

IUPAC InChI

InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)

IUPAC InChI key

HIQZHQXXBMHINP-UHFFFAOYSA-N
G1O

wwPDB Information

Atom count

23 (13 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



G1O : 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 CAA C CAA N Y N 0 0.328 -2.125 -0.003
2 CAB C CAB N Y N 0 -0.983 -2.547 -0.004
3 CAC C CAC N Y N 0 -2.025 -1.63 -0.003
4 CAD C CAD N Y N 0 -1.769 -0.271 -0.002
5 CAE C CAE N Y N 0 -0.441 0.179 0.0
6 CAF C CAF N Y N 0 0.615 -0.759 -0.001
7 CAG C CAG N N N 0 1.993 -0.256 0.001
8 CAH C CAH N N N 0 -0.106 1.604 0.002
9 CAI C CAI N N N 0 1.183 1.979 0.004
10 NAJ N NAJ N N N 0 2.208 1.075 0.004
11 OAK O OAK N N N 0 2.932 -1.031 0.001
12 NAL N NAL N N N 0 -2.823 0.645 -0.002
13 CAM C CAM N N N 0 -1.199 2.641 0.002
14 HAA H HAA N N N 0 1.131 -2.848 0.001
15 HAB H HAB N N N 0 -1.202 -3.604 -0.006
16 HAC H HAC N N N 0 -3.046 -1.982 -0.004
17 HAI H HAI N N N 0 1.419 3.033 0.005
18 HNAJ H HNAJ N N N 0 3.121 1.402 0.005
19 HNAL H HNAL N N N 0 -3.608 0.48 0.543
20 HNAA H HNAA N N N 0 -2.769 1.445 -0.547
21 HAM H HAM N N N 0 -1.876 2.456 0.836
22 HAMA H HAMA N N N 0 -0.759 3.633 0.105
23 HAMB H HAMB N N N 0 -1.753 2.585 -0.935



G1O : Chemical Bonds

Total Number of Bonds: 24
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 NAL 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 CAH CAM C C sing 1.51 N N
14 CAI NAJ C N sing 1.37 N N
15 CAA HAA C H sing 1.08 N N
16 CAB HAB C H sing 1.08 N N
17 CAC HAC C H sing 1.08 N N
18 CAI HAI C H sing 1.08 N N
19 NAJ HNAJ N H sing 0.97 N N
20 NAL HNAL N H sing 0.97 N N
21 NAL HNAA N H sing 0.97 N N
22 CAM HAM C H sing 1.09 N N
23 CAM HAMA C H sing 1.09 N N
24 CAM HAMB C H sing 1.09 N N



G1O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G1O 4uvt Open in New Window Bound ligand 2 1