Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WRY : Summary

Code

WRY

One-letter code

X

Molecule name

7-fluoro-N,2-dimethylquinoline-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-fluoro-N,2-dimethylquinoline-3-carboxamide
OpenEye OEToolkits 2.0.7 7-fluoranyl-~{N},2-dimethyl-quinoline-3-carboxamide

Formula

C12 H11 F N2 O

Formal charge

0

Molecular weight

218.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)C(=O)c2cc1ccc(F)cc1nc2C
SMILES CACTVS 3.385 CNC(=O)c1cc2ccc(F)cc2nc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2ccc(cc2n1)F)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc2ccc(F)cc2nc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2ccc(cc2n1)F)C(=O)NC

IUPAC InChI

InChI=1S/C12H11FN2O/c1-7-10(12(16)14-2)5-8-3-4-9(13)6-11(8)15-7/h3-6H,1-2H3,(H,14,16)

IUPAC InChI key

XTBYDIXZNAOPDG-UHFFFAOYSA-N
WRY

wwPDB Information

Atom count

27 (16 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



WRY : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -3.308 1.361 0.074
2 C4 C C1 N Y N 0 3.614 0.166 0.004
3 C5 C C2 N Y N 0 3.168 1.488 -0.025
4 C6 C C3 N Y N 0 1.838 1.775 -0.037
5 C7 C C4 N Y N 0 0.901 0.727 -0.02
6 C8 C C5 N Y N 0 -0.479 0.986 -0.032
7 C10 C C6 N N N 0 -2.809 0.113 -0.026
8 O O O1 N N N 0 -3.562 -0.836 -0.126
9 C11 C C7 N N N 0 -4.758 1.574 0.062
10 C9 C C8 N Y N 0 -1.347 -0.101 -0.014
11 C1 C C9 N Y N 0 -0.823 -1.404 0.015
12 C C C10 N N N 0 -1.768 -2.578 0.034
13 C2 C C11 N Y N 0 1.351 -0.618 0.01
14 N N N2 N Y N 0 0.467 -1.622 0.026
15 F F F1 N N N 0 4.941 -0.088 0.016
16 C3 C C12 N Y N 0 2.731 -0.874 0.027
17 H1 H H1 N N N 0 -2.708 2.118 0.157
18 H2 H H2 N N N 0 3.888 2.294 -0.038
19 H3 H H3 N N N 0 1.504 2.802 -0.06
20 H4 H H4 N N N 0 -0.855 1.998 -0.055
21 H5 H H5 N N N 0 -4.97 2.639 0.156
22 H6 H H6 N N N 0 -5.171 1.203 -0.876
23 H7 H H7 N N N 0 -5.21 1.038 0.896
24 H8 H H8 N N N 0 -2.083 -2.807 -0.984
25 H9 H H9 N N N 0 -1.263 -3.444 0.461
26 H10 H H10 N N N 0 -2.641 -2.332 0.639
27 H11 H H11 N N N 0 3.093 -1.891 0.05



WRY : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F C4 F C sing 1.35 N N
2 C3 C4 C C doub 1.36 N Y
3 C3 C2 C C sing 1.4 N Y
4 C4 C5 C C sing 1.4 N Y
5 N C2 N C doub 1.34 N Y
6 N C1 N C sing 1.31 N Y
7 C2 C7 C C sing 1.42 N Y
8 C5 C6 C C doub 1.36 N Y
9 C C1 C C sing 1.51 N N
10 C1 C9 C C doub 1.4 N Y
11 C7 C6 C C sing 1.41 N Y
12 C7 C8 C C doub 1.4 N Y
13 C9 C8 C C sing 1.39 N Y
14 C9 C10 C C sing 1.48 N N
15 O C10 O C doub 1.22 N N
16 C10 N1 C N sing 1.35 N N
17 N1 C11 N C sing 1.47 N N
18 N1 H1 N H sing 0.97 N N
19 C5 H2 C H sing 1.08 N N
20 C6 H3 C H sing 1.08 N N
21 C8 H4 C H sing 1.08 N N
22 C11 H5 C H sing 1.09 N N
23 C11 H6 C H sing 1.09 N N
24 C11 H7 C H sing 1.09 N N
25 C H8 C H sing 1.09 N N
26 C H9 C H sing 1.09 N N
27 C H10 C H sing 1.09 N N
28 C3 H11 C H sing 1.08 N N



WRY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WRY 5s29 Open in New Window Bound ligand 1 1