Chemical Components in the PDB

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WQY : Summary

Code

WQY

One-letter code

X

Molecule name

1-(quinolin-3-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(quinolin-3-yl)methanamine
OpenEye OEToolkits 2.0.7 quinolin-3-ylmethanamine

Formula

C10 H10 N2

Formal charge

0

Molecular weight

158.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccccc1cc(CN)c2
SMILES CACTVS 3.385 NCc1cnc2ccccc2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cn2)CN
Canonical SMILES CACTVS 3.385 NCc1cnc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cn2)CN

IUPAC InChI

InChI=1S/C10H10N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6,11H2

IUPAC InChI key

VKKZSJQQRIGUIE-UHFFFAOYSA-N
WQY

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned



WQY : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 0.028 -1.696 -0.04
2 C4 C C1 N Y N 0 -1.65 1.553 -0.064
3 C5 C C2 N Y N 0 -2.941 1.149 0.091
4 C6 C C3 N Y N 0 -3.258 -0.204 0.204
5 C7 C C4 N Y N 0 -2.289 -1.158 0.163
6 C8 C C5 N Y N 0 -0.944 -0.78 0.004
7 N N N2 N N N 0 3.734 0.537 0.846
8 C C C6 N N N 0 3.122 0.34 -0.475
9 C1 C C7 N Y N 0 1.667 -0.015 -0.306
10 C9 C C8 N Y N 0 1.284 -1.349 -0.188
11 C3 C C9 N Y N 0 -0.624 0.595 -0.11
12 C2 C C10 N Y N 0 0.723 0.971 -0.269
13 H1 H H1 N N N 0 -1.417 2.604 -0.15
14 H2 H H2 N N N 0 -3.73 1.886 0.127
15 H3 H H3 N N N 0 -4.29 -0.499 0.326
16 H4 H H4 N N N 0 -2.553 -2.202 0.252
17 H5 H H5 N N N 0 3.612 -0.28 1.426
18 H6 H H6 N N N 0 4.711 0.776 0.76
19 H8 H H8 N N N 0 3.207 1.258 -1.055
20 H9 H H9 N N N 0 3.635 -0.468 -0.997
21 H10 H H10 N N N 0 2.042 -2.118 -0.22
22 H11 H H11 N N N 0 1.002 2.011 -0.359



WQY : 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 C7 C6 C C doub 1.36 N Y
2 C7 C8 C C sing 1.41 N Y
3 C6 C5 C C sing 1.39 N Y
4 N1 C8 N C doub 1.34 N Y
5 N1 C9 N C sing 1.31 N Y
6 C8 C3 C C sing 1.42 N Y
7 C5 C4 C C doub 1.36 N Y
8 C9 C1 C C doub 1.39 N Y
9 C4 C3 C C sing 1.4 N Y
10 C3 C2 C C doub 1.41 N Y
11 C1 C2 C C sing 1.37 N Y
12 C1 C C C sing 1.51 N N
13 C N C N sing 1.47 N N
14 C4 H1 C H sing 1.08 N N
15 C5 H2 C H sing 1.08 N N
16 C6 H3 C H sing 1.08 N N
17 C7 H4 C H sing 1.08 N N
18 N H5 N H sing 1.01 N N
19 N H6 N H sing 1.01 N N
20 C H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N
22 C9 H10 C H sing 1.08 N N
23 C2 H11 C H sing 1.08 N N



WQY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WQY 5s1y Open in New Window Bound ligand 1 1