Chemical Components in the PDB

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G7V : Summary

Code

G7V

One-letter code

X

Molecule name

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
OpenEye OEToolkits 2.0.6 4-[[(2~{S},4~{R})-1-ethanoyl-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]benzenecarbonitrile

Formula

C22 H21 N5 O

Formal charge

0

Molecular weight

371.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
SMILES CACTVS 3.385 C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES OpenEye OEToolkits 2.0.6 CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N

IUPAC InChI

InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1

IUPAC InChI key

DFHREBKXJWXHKG-LHSJRXKWSA-N
G7V

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-14

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned



G7V : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.139 4.297 0.051
2 C2 C C2 N Y N 0 2.42 4.706 -0.083
3 C10 C C3 R N N 0 -0.885 -1.662 0.022
4 C11 C C4 N N N 0 -2.185 -2.35 -0.392
5 C12 C C5 S N N 0 -3.325 -1.829 0.493
6 C13 C C6 N N N 0 5.538 -1.852 0.625
7 C15 C C7 N N N 0 -4.696 0.152 0.064
8 C16 C C8 N N N 0 -5.922 -0.594 0.525
9 O17 O O1 N N N 0 -4.809 1.24 -0.459
10 C19 C C9 N Y N 0 -1.067 -0.167 0.056
11 C20 C C10 N Y N 0 0.051 0.643 -0.021
12 C21 C C11 N Y N 0 -2.462 1.791 0.199
13 C22 C C12 N Y N 0 -1.35 2.601 0.124
14 C24 C C13 N Y N 0 1.119 2.894 -0.07
15 C01 C C14 N N N 0 -4.625 -2.557 0.145
16 C03 C C15 N Y N 0 4.164 -1.891 0.225
17 C04 C C16 N Y N 0 3.158 -1.559 1.138
18 C05 C C17 N Y N 0 1.838 -1.598 0.751
19 C06 C C18 N Y N 0 3.824 -2.255 -1.081
20 C07 C C19 N Y N 0 2.503 -2.287 -1.464
21 C08 C C20 N Y N 0 1.504 -1.966 -0.549
22 C18 C C21 N Y N 0 -2.325 0.407 0.164
23 C23 C C22 N Y N 0 -0.084 2.028 0.012
24 N01 N N1 N N N 0 -3.474 -0.391 0.233
25 N09 N N2 N N N 0 0.168 -1.999 -0.939
26 N14 N N3 N N N 0 6.628 -1.82 0.942
27 N3 N N4 N Y N 0 2.354 2.487 -0.27
28 N4 N N5 N Y N 0 3.188 3.612 -0.281
29 H1 H H1 N N N 0 0.284 4.933 0.225
30 H2 H H2 N N N 0 2.769 5.727 -0.039
31 H3 H H3 N N N 0 -0.592 -2.011 1.013
32 H5 H H4 N N N 0 -2.401 -2.125 -1.436
33 H4 H H5 N N N 0 -2.084 -3.428 -0.264
34 H6 H H6 N N N 0 -3.081 -1.991 1.543
35 H7 H H7 N N N 0 -5.8 -0.882 1.569
36 H9 H H8 N N N 0 -6.797 0.048 0.425
37 H8 H H9 N N N 0 -6.054 -1.487 -0.085
38 H10 H H10 N N N 0 1.032 0.2 -0.107
39 H11 H H11 N N N 0 -3.444 2.233 0.286
40 H12 H H12 N N N 0 -1.458 3.675 0.151
41 H13 H H13 N N N 0 -4.474 -3.633 0.236
42 H14 H H14 N N N 0 -5.413 -2.241 0.828
43 H15 H H15 N N N 0 -4.913 -2.317 -0.878
44 H16 H H16 N N N 0 3.418 -1.274 2.147
45 H17 H H17 N N N 0 1.061 -1.342 1.456
46 H18 H H18 N N N 0 4.598 -2.512 -1.789
47 H19 H H19 N N N 0 2.239 -2.572 -2.472
48 H20 H H20 N N N 0 -0.066 -2.245 -1.848
49 H21 H H21 N N N 0 4.149 3.608 -0.41



G7V : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C sing 1.51 N N
2 O17 C15 O C doub 1.21 N N
3 C01 C12 C C sing 1.53 N N
4 C15 N01 C N sing 1.35 N N
5 C21 C22 C C doub 1.38 N Y
6 C21 C18 C C sing 1.39 N Y
7 C22 C23 C C sing 1.39 N Y
8 N01 C18 N C sing 1.4 N N
9 N01 C12 N C sing 1.47 N N
10 C18 C19 C C doub 1.39 N Y
11 C12 C11 C C sing 1.53 N N
12 C1 C24 C C sing 1.41 N Y
13 C1 C2 C C doub 1.35 N Y
14 C23 C24 C C sing 1.48 N N
15 C23 C20 C C doub 1.39 N Y
16 C24 N3 C N doub 1.32 N Y
17 C2 N4 C N sing 1.35 N Y
18 C19 C20 C C sing 1.38 N Y
19 C19 C10 C C sing 1.51 N N
20 C11 C10 C C sing 1.53 N N
21 N3 N4 N N sing 1.4 N Y
22 C10 N09 C N sing 1.46 N N
23 N09 C08 N C sing 1.39 N N
24 C07 C08 C C doub 1.39 N Y
25 C07 C06 C C sing 1.38 N Y
26 C08 C05 C C sing 1.39 N Y
27 C06 C03 C C doub 1.4 N Y
28 C05 C04 C C doub 1.38 N Y
29 C03 C04 C C sing 1.4 N Y
30 C03 C13 C C sing 1.43 N N
31 C13 N14 C N trip 1.14 N N
32 C1 H1 C H sing 1.08 N N
33 C2 H2 C H sing 1.08 N N
34 C10 H3 C H sing 1.09 N N
35 C11 H5 C H sing 1.09 N N
36 C11 H4 C H sing 1.09 N N
37 C12 H6 C H sing 1.09 N N
38 C16 H7 C H sing 1.09 N N
39 C16 H9 C H sing 1.09 N N
40 C16 H8 C H sing 1.09 N N
41 C20 H10 C H sing 1.08 N N
42 C21 H11 C H sing 1.08 N N
43 C22 H12 C H sing 1.08 N N
44 C01 H13 C H sing 1.09 N N
45 C01 H14 C H sing 1.09 N N
46 C01 H15 C H sing 1.09 N N
47 C04 H16 C H sing 1.08 N N
48 C05 H17 C H sing 1.08 N N
49 C06 H18 C H sing 1.08 N N
50 C07 H19 C H sing 1.08 N N
51 N09 H20 N H sing 0.97 N N
52 N4 H21 N H sing 0.97 N N



G7V : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
G7V 6ddi Open in New Window Bound ligand 3 1
G7V 6ddj Open in New Window Bound ligand 1 1