Chemical Components in the PDB

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QGK : Summary

Code

QGK

One-letter code

X

Molecule name

(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Formula

C12 H14 N2

Formal charge

0

Molecular weight

186.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1NCCc2c1[nH]c3ccccc23
SMILES OpenEye OEToolkits 2.0.7 CC1c2c(c3ccccc3[nH]2)CCN1
Canonical SMILES CACTVS 3.385 C[C@@H]1NCCc2c1[nH]c3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1c2c(c3ccccc3[nH]2)CCN1

IUPAC InChI

InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1

IUPAC InChI key

LPIJOZBIVDCQTE-QMMMGPOBSA-N
QGK

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-16

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned



QGK : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAN C C1 N Y N 0 1.097 0.522 -0.039
2 CAL C C2 N Y N 0 -0.894 -0.529 0.187
3 CAB C C3 N Y N 0 3.684 -0.461 -0.023
4 CAC C C4 N Y N 0 3.454 0.897 -0.192
5 CAM C C5 N Y N 0 1.327 -0.858 0.132
6 CAG C C6 N N N 0 -2.769 -1.984 -0.554
7 CAO C C7 S N N 0 -2.385 -0.757 0.276
8 NAJ N N1 N Y N 0 0.096 -1.464 0.266
9 CAD C C8 N Y N 0 2.632 -1.336 0.137
10 CAE C C9 N Y N 0 2.18 1.39 -0.2
11 CAK C C10 N Y N 0 -0.349 0.692 0.009
12 CAH C C11 N N N 0 -1.155 1.96 -0.115
13 CAF C C12 N N N 0 -2.577 1.664 0.381
14 NAI N N2 N N N 0 -3.07 0.433 -0.253
15 H1 H H1 N N N 0 4.697 -0.836 -0.019
16 H2 H H2 N N N 0 4.289 1.57 -0.317
17 H3 H H3 N N N 0 -2.246 -2.86 -0.171
18 H4 H H4 N N N 0 -3.845 -2.146 -0.487
19 H5 H H5 N N N 0 -2.49 -1.82 -1.595
20 H6 H H6 N N N 0 -2.671 -0.914 1.316
21 H7 H H7 N N N 0 -0.046 -2.415 0.393
22 H8 H H8 N N N 0 2.821 -2.392 0.267
23 H9 H H9 N N N 0 2.01 2.448 -0.332
24 H10 H H10 N N N 0 -0.706 2.743 0.496
25 H11 H H11 N N N 0 -1.185 2.277 -1.157
26 H12 H H12 N N N 0 -2.566 1.536 1.463
27 H13 H H13 N N N 0 -3.233 2.495 0.12
28 H14 H H14 N N N 0 -4.071 0.35 -0.151



QGK : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAF NAI C N sing 1.47 N N
2 CAF CAH C C sing 1.53 N N
3 NAI CAO N C sing 1.47 N N
4 CAH CAK C C sing 1.51 N N
5 CAO CAG C C sing 1.53 N N
6 CAO CAL C C sing 1.51 N N
7 CAK CAL C C doub 1.35 N Y
8 CAK CAN C C sing 1.46 N Y
9 CAL NAJ C N sing 1.36 N Y
10 CAE CAN C C doub 1.4 N Y
11 CAE CAC C C sing 1.37 N Y
12 CAN CAM C C sing 1.41 N Y
13 NAJ CAM N C sing 1.38 N Y
14 CAC CAB C C doub 1.39 N Y
15 CAM CAD C C doub 1.39 N Y
16 CAB CAD C C sing 1.38 N Y
17 CAB H1 C H sing 1.08 N N
18 CAC H2 C H sing 1.08 N N
19 CAG H3 C H sing 1.09 N N
20 CAG H4 C H sing 1.09 N N
21 CAG H5 C H sing 1.09 N N
22 CAO H6 C H sing 1.09 N N
23 NAJ H7 N H sing 0.97 N N
24 CAD H8 C H sing 1.08 N N
25 CAE H9 C H sing 1.08 N N
26 CAH H10 C H sing 1.09 N N
27 CAH H11 C H sing 1.09 N N
28 CAF H12 C H sing 1.09 N N
29 CAF H13 C H sing 1.09 N N
30 NAI H14 N H sing 1.01 N N



QGK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QGK 6zea Open in New Window Bound ligand 1 1