Chemical Components in the PDB

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2YA : Summary

Code

2YA

One-letter code

X

Molecule name

4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinoline 1-oxide
OpenEye OEToolkits 1.7.6 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanidyl-quinolin-1-ium

Formula

C19 H15 Cl N4 O2

Formal charge

0

Molecular weight

366.801 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
SMILES CACTVS 3.385 C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]

IUPAC InChI

InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1

IUPAC InChI key

SVKHERCOWKMPQO-CYBMUJFWSA-N
2YA

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-11

Last modified at

2014-07-03

Status

Released

Obsoleted

Not Assigned



2YA : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 -7.881 1.023 1.15
2 C19 C C19 N Y N 0 -6.297 0.572 0.602
3 C18 C C18 N Y N 0 -5.317 0.24 1.521
4 C17 C C17 N Y N 0 -4.055 -0.119 1.087
5 C16 C C16 N Y N 0 -3.771 -0.147 -0.271
6 C21 C C21 N Y N 0 -4.756 0.186 -1.191
7 C20 C C20 N Y N 0 -6.018 0.539 -0.753
8 N3 N N3 N Y N 0 -2.489 -0.506 -0.714
9 C15 C C15 N Y N 0 -1.439 -0.852 0.079
10 C14 C C14 N Y N 0 -0.41 -1.119 -0.759
11 N1 N N1 N Y N 0 -0.87 -0.927 -2.0
12 N2 N N2 N Y N 0 -2.104 -0.57 -1.94
13 C11 C C11 R N N 0 0.983 -1.543 -0.37
14 C12 C C12 N N N 0 1.339 -2.846 -1.089
15 O1 O O1 N N N 0 1.913 -0.524 -0.742
16 C1 C C1 N Y N 0 3.073 -0.463 -0.041
17 C6 C C6 N Y N 0 3.999 0.582 -0.256
18 C7 C C7 N Y N 0 3.756 1.591 -1.199
19 C8 C C8 N Y N 0 4.673 2.582 -1.378
20 C9 C C9 N Y N 0 5.851 2.607 -0.635
21 C10 C C10 N Y N 0 6.119 1.643 0.288
22 C5 C C5 N Y N 0 5.196 0.605 0.501
23 N4 N N4 N Y N 1 5.433 -0.355 1.403
24 O2 O O2 N N N -1 6.635 -0.317 2.151
25 C3 C C3 N Y N 0 4.579 -1.329 1.612
26 C2 C C2 N Y N 0 3.381 -1.416 0.91
27 H1 H H1 N N N 0 -5.538 0.263 2.578
28 H2 H H2 N N N 0 -3.29 -0.377 1.805
29 H3 H H3 N N N 0 -4.538 0.165 -2.249
30 H4 H H4 N N N 0 -6.784 0.798 -1.468
31 H5 H H5 N N N 0 -1.428 -0.904 1.158
32 H6 H H6 N N N 0 1.027 -1.699 0.708
33 H7 H H7 N N N 0 2.346 -3.153 -0.808
34 H8 H H8 N N N 0 0.63 -3.623 -0.805
35 H9 H H9 N N N 0 1.295 -2.69 -2.167
36 H10 H H10 N N N 0 2.846 1.582 -1.781
37 H11 H H11 N N N 0 4.485 3.358 -2.105
38 H12 H H12 N N N 0 6.564 3.402 -0.795
39 H13 H H13 N N N 0 7.037 1.676 0.856
40 H15 H H15 N N N 0 4.812 -2.082 2.35
41 H16 H H16 N N N 0 2.696 -2.228 1.107



2YA : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C sing 1.53 N N
2 C11 O1 C O sing 1.43 N N
3 C11 C14 C C sing 1.51 N N
4 O1 C1 O C sing 1.36 N N
5 C2 C1 C C doub 1.38 N Y
6 C2 C3 C C sing 1.39 N Y
7 C1 C6 C C sing 1.41 N Y
8 C3 N4 C N doub 1.31 N Y
9 C14 N1 C N sing 1.34 N Y
10 C14 C15 C C doub 1.35 N Y
11 N1 N2 N N doub 1.29 N Y
12 C6 C7 C C doub 1.4 N Y
13 C6 C5 C C sing 1.42 N Y
14 N4 C5 N C sing 1.34 N Y
15 N4 O2 N O sing 1.42 N N
16 C7 C8 C C sing 1.36 N Y
17 C5 C10 C C doub 1.41 N Y
18 C15 N3 C N sing 1.36 N Y
19 N2 N3 N N sing 1.29 N Y
20 C8 C9 C C doub 1.39 N Y
21 C10 C9 C C sing 1.36 N Y
22 N3 C16 N C sing 1.4 N N
23 C16 C21 C C doub 1.39 N Y
24 C16 C17 C C sing 1.39 N Y
25 C21 C20 C C sing 1.38 N Y
26 C17 C18 C C doub 1.38 N Y
27 C20 C19 C C doub 1.38 N Y
28 C18 C19 C C sing 1.38 N Y
29 C19 CL1 C CL sing 1.74 N N
30 C18 H1 C H sing 1.08 N N
31 C17 H2 C H sing 1.08 N N
32 C21 H3 C H sing 1.08 N N
33 C20 H4 C H sing 1.08 N N
34 C15 H5 C H sing 1.08 N N
35 C11 H6 C H sing 1.09 N N
36 C12 H7 C H sing 1.09 N N
37 C12 H8 C H sing 1.09 N N
38 C12 H9 C H sing 1.09 N N
39 C7 H10 C H sing 1.08 N N
40 C8 H11 C H sing 1.08 N N
41 C9 H12 C H sing 1.08 N N
42 C10 H13 C H sing 1.08 N N
43 C3 H15 C H sing 1.08 N N
44 C2 H16 C H sing 1.08 N N



2YA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2YA 4q33 Open in New Window Bound ligand 8 1