Chemical Components in the PDB

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H8I : Summary

Code

H8I

One-letter code

X

Molecule name

[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone

Formula

C21 H16 Cl2 N2 O2

Formal charge

0

Molecular weight

399.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2

IUPAC InChI key

AUSHPRSBIDTALC-UHFFFAOYSA-N
H8I

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-20

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



H8I : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -5.119 -0.659 -1.077
2 C12 C C2 N Y N 0 -3.46 -0.87 0.639
3 C13 C C3 N Y N 0 3.721 -0.737 0.267
4 C18 C C4 N Y N 0 3.384 -2.013 0.704
5 C19 C C5 N N N 0 5.344 0.855 -0.83
6 C20 C C6 N N N 0 4.112 1.741 -1.012
7 C21 C C7 N N N 0 3.273 1.694 0.27
8 C1 C C8 N N N 0 1.534 0.056 0.801
9 C11 C C9 N Y N 0 -4.771 -1.001 0.218
10 C14 C C10 N Y N 0 4.942 -0.515 -0.35
11 C15 C C11 N Y N 0 5.818 -1.572 -0.532
12 C16 C C12 N Y N 0 5.481 -2.839 -0.099
13 C17 C C13 N Y N 0 4.264 -3.061 0.52
14 C2 C C14 N Y N 0 0.562 1.161 0.903
15 C3 C C15 N Y N 0 -0.789 0.956 0.583
16 C4 C C16 N Y N 0 -1.293 3.156 1.067
17 C5 C C17 N Y N 0 0.02 3.434 1.405
18 C6 C C18 N Y N 0 0.97 2.431 1.326
19 C7 C C19 N Y N 0 -2.495 -0.395 -0.236
20 C8 C C20 N Y N 0 -2.847 -0.058 -1.537
21 C9 C C21 N Y N 0 -4.158 -0.191 -1.954
22 N1 N N1 N Y N 0 -1.656 1.95 0.676
23 N2 N N2 N N N 0 2.811 0.312 0.456
24 O1 O O1 N N N 0 -1.207 -0.266 0.176
25 O2 O O2 N N N 0 1.182 -1.086 1.028
26 CL1 CL CL1 N N N 0 -1.641 0.537 -2.636
27 CL2 CL CL2 N N N 0 -5.979 -1.594 1.313
28 H1 H H1 N N N 0 -6.143 -0.761 -1.405
29 H2 H H2 N N N 0 -3.188 -1.137 1.65
30 H3 H H3 N N N 0 2.434 -2.184 1.187
31 H4 H H4 N N N 0 5.865 0.764 -1.783
32 H5 H H5 N N N 0 6.01 1.311 -0.098
33 H6 H H6 N N N 0 4.426 2.767 -1.206
34 H7 H H7 N N N 0 3.52 1.375 -1.851
35 H8 H H8 N N N 0 3.882 1.996 1.122
36 H9 H H9 N N N 0 2.415 2.361 0.175
37 H10 H H10 N N N 0 6.77 -1.405 -1.015
38 H11 H H11 N N N 0 6.168 -3.659 -0.244
39 H12 H H12 N N N 0 4.002 -4.052 0.859
40 H13 H H13 N N N 0 -2.034 3.939 1.13
41 H14 H H14 N N N 0 0.301 4.427 1.724
42 H15 H H15 N N N 0 2.001 2.624 1.585
43 H16 H H16 N N N 0 -4.431 0.071 -2.965



H8I : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C1 O C doub 1.22 N N
2 C21 C20 C C sing 1.53 N N
3 C21 N2 C N sing 1.47 N N
4 C20 C19 C C sing 1.53 N N
5 C1 C2 C C sing 1.48 N N
6 C1 N2 C N sing 1.35 N N
7 C6 C2 C C doub 1.4 N Y
8 C6 C5 C C sing 1.38 N Y
9 C2 C3 C C sing 1.4 N Y
10 C5 C4 C C doub 1.38 N Y
11 N2 C13 N C sing 1.4 N N
12 C19 C14 C C sing 1.51 N N
13 C3 N1 C N doub 1.32 N Y
14 C3 O1 C O sing 1.35 N N
15 C4 N1 C N sing 1.32 N Y
16 C13 C14 C C doub 1.39 N Y
17 C13 C18 C C sing 1.39 N Y
18 O1 C7 O C sing 1.36 N N
19 C14 C15 C C sing 1.38 N Y
20 C18 C17 C C doub 1.38 N Y
21 C7 C12 C C doub 1.39 N Y
22 C7 C8 C C sing 1.39 N Y
23 C12 C11 C C sing 1.38 N Y
24 C15 C16 C C doub 1.38 N Y
25 C17 C16 C C sing 1.38 N Y
26 C8 CL1 C CL sing 1.74 N N
27 C8 C9 C C doub 1.38 N Y
28 C11 CL2 C CL sing 1.73 N N
29 C11 C10 C C doub 1.38 N Y
30 C9 C10 C C sing 1.38 N Y
31 C10 H1 C H sing 1.08 N N
32 C12 H2 C H sing 1.08 N N
33 C18 H3 C H sing 1.08 N N
34 C19 H4 C H sing 1.09 N N
35 C19 H5 C H sing 1.09 N N
36 C20 H6 C H sing 1.09 N N
37 C20 H7 C H sing 1.09 N N
38 C21 H8 C H sing 1.09 N N
39 C21 H9 C H sing 1.09 N N
40 C15 H10 C H sing 1.08 N N
41 C16 H11 C H sing 1.08 N N
42 C17 H12 C H sing 1.08 N N
43 C4 H13 C H sing 1.08 N N
44 C5 H14 C H sing 1.08 N N
45 C6 H15 C H sing 1.08 N N
46 C9 H16 C H sing 1.08 N N



H8I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H8I 7xtq Open in New Window Bound ligand 1 1