Chemical Components in the PDB

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J6I : Summary

Code

J6I

One-letter code

X

Molecule name

2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
OpenEye OEToolkits 2.0.7 2-azanyl-4-[(1~{S})-cyclohex-2-en-1-yl]oxy-quinoline-3-carbonitrile

Formula

C16 H15 N3 O

Formal charge

0

Molecular weight

265.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3
Canonical SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3

IUPAC InChI

InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1

IUPAC InChI key

QSUVASQKOYGTCC-LLVKDONJSA-N
J6I

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned



J6I : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N3 N N1 N Y N 0 2.863 -1.052 0.43
2 C4 C C1 N Y N 0 3.74 1.166 0.464
3 C5 C C2 N Y N 0 0.391 -0.148 -0.477
4 C6 C C3 N Y N 0 1.286 2.135 -0.445
5 C7 C C4 N Y N 0 1.897 -1.919 0.213
6 C8 C C5 N Y N 0 3.549 2.497 0.251
7 C10 C C6 N Y N 0 2.325 2.982 -0.203
8 C15 C C7 S N N 0 -1.781 0.631 0.076
9 C17 C C8 N N N 0 -3.877 1.9 0.498
10 C20 C C9 N N N 0 -2.586 -0.586 0.428
11 C1 C C10 N Y N 0 2.692 0.262 0.226
12 C2 C C11 N Y N 0 1.449 0.758 -0.235
13 C9 C C12 N Y N 0 0.626 -1.506 -0.247
14 N11 N N2 N N N 0 2.131 -3.263 0.441
15 C12 C C13 N N N 0 -0.409 -2.469 -0.475
16 N13 N N3 N N N 0 -1.231 -3.233 -0.655
17 O14 O O1 N N N 0 -0.813 0.287 -0.917
18 C16 C C14 N N N 0 -2.697 1.729 -0.468
19 C18 C C15 N N N 0 -4.735 0.634 0.441
20 C19 C C16 N N N 0 -3.871 -0.584 0.591
21 H1 H H1 N N N 0 4.696 0.806 0.816
22 H2 H H2 N N N 0 0.34 2.522 -0.796
23 H3 H H3 N N N 0 4.358 3.188 0.437
24 H4 H H4 N N N 0 2.198 4.042 -0.366
25 H5 H H5 N N N 0 -1.269 0.995 0.966
26 H6 H H6 N N N 0 -3.503 2.044 1.511
27 H7 H H7 N N N 0 -4.475 2.762 0.202
28 H8 H H8 N N N 0 -2.062 -1.522 0.553
29 H9 H H9 N N N 0 3.0 -3.558 0.756
30 H10 H H10 N N N 0 1.426 -3.911 0.285
31 H11 H H11 N N N 0 -2.143 2.666 -0.539
32 H12 H H12 N N N 0 -3.067 1.444 -1.452
33 H13 H H13 N N N 0 -5.468 0.658 1.247
34 H14 H H14 N N N 0 -5.255 0.592 -0.516
35 H15 H H15 N N N 0 -4.35 -1.516 0.85



J6I : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.42 N Y
2 C1 N3 C N sing 1.34 N Y
3 C1 C4 C C sing 1.4 N Y
4 C2 C5 C C sing 1.41 N Y
5 C2 C6 C C sing 1.4 N Y
6 N3 C7 N C doub 1.32 N Y
7 C4 C8 C C doub 1.36 N Y
8 C5 C9 C C doub 1.4 N Y
9 C5 O14 C O sing 1.35 N N
10 C6 C10 C C doub 1.36 N Y
11 C7 C9 C C sing 1.41 N Y
12 C7 N11 C N sing 1.38 N N
13 C8 C10 C C sing 1.39 N Y
14 C9 C12 C C sing 1.43 N N
15 C12 N13 C N trip 1.14 N N
16 O14 C15 O C sing 1.43 N N
17 C15 C16 C C sing 1.53 N N
18 C15 C20 C C sing 1.5 N N
19 C16 C17 C C sing 1.53 N N
20 C17 C18 C C sing 1.53 N N
21 C18 C19 C C sing 1.5 N N
22 C19 C20 C C doub 1.3 N N
23 C4 H1 C H sing 1.08 N N
24 C6 H2 C H sing 1.08 N N
25 C8 H3 C H sing 1.08 N N
26 C10 H4 C H sing 1.08 N N
27 C15 H5 C H sing 1.09 N N
28 C17 H6 C H sing 1.09 N N
29 C17 H7 C H sing 1.09 N N
30 C20 H8 C H sing 1.08 N N
31 N11 H9 N H sing 0.97 N N
32 N11 H10 N H sing 0.97 N N
33 C16 H11 C H sing 1.09 N N
34 C16 H12 C H sing 1.09 N N
35 C18 H13 C H sing 1.09 N N
36 C18 H14 C H sing 1.09 N N
37 C19 H15 C H sing 1.08 N N



J6I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J6I 5sh5 Open in New Window Bound ligand 4 1