Chemical Components in the PDB

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C3J : Summary

Code

C3J

One-letter code

X

Molecule name

5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
OpenEye OEToolkits 2.0.6 5-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-~{N}-methyl-1~{H}-indole-3-carboxamide

Formula

C24 H23 F2 N5 O

Formal charge

0

Molecular weight

435.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(F)F)c(c3cnn(c3)C)c4
SMILES CACTVS 3.385 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F

IUPAC InChI

InChI=1S/C24H23F2N5O/c1-27-24(32)20-12-28-21-6-5-16(9-18(20)21)31-7-3-4-14-8-17(15-11-29-30(2)13-15)19(23(25)26)10-22(14)31/h5-6,8-13,23,28H,3-4,7H2,1-2H3,(H,27,32)

IUPAC InChI key

PQVUDEGEQFDCRY-UHFFFAOYSA-N
C3J

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-11

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned



C3J : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N Y N 0 -2.553 0.161 2.673
2 C5 C C2 N Y N 0 -5.0 0.709 0.058
3 C6 C C3 N Y N 0 -5.551 1.416 1.086
4 C11 C C4 N Y N 0 -2.753 -0.674 0.02
5 C9 C C5 N Y N 0 -3.648 0.553 1.909
6 C10 C C6 N Y N 0 -3.745 0.131 0.574
7 C12 C C7 N Y N 0 -1.665 -1.046 0.791
8 C13 C C8 N Y N 0 -1.572 -0.63 2.118
9 N2 N N1 N N N 0 -6.713 1.146 -1.623
10 C3 C C9 N N N 0 -5.548 0.553 -1.296
11 C1 C C10 N N N 0 -7.26 0.991 -2.974
12 C16 C C11 N N N 0 -0.942 -3.243 -0.134
13 C17 C C12 N N N 0 0.221 -4.107 0.37
14 C18 C C13 N N N 0 1.502 -3.678 -0.346
15 C19 C C14 N Y N 0 1.69 -2.187 -0.243
16 C20 C C15 N Y N 0 0.627 -1.34 0.036
17 C21 C C16 N Y N 0 0.83 0.034 0.12
18 C22 C C17 N Y N 0 2.089 0.562 -0.07
19 C23 C C18 N Y N 0 3.16 -0.286 -0.346
20 C24 C C19 N Y N 0 2.954 -1.66 -0.432
21 C25 C C20 N Y N 0 4.519 0.276 -0.55
22 C26 C C21 N Y N 0 4.859 1.341 -1.407
23 C29 C C22 N Y N 0 5.664 -0.141 0.062
24 C30 C C23 N N N 0 8.082 0.52 -0.001
25 C31 C C24 N N N 0 2.306 2.05 0.022
26 F32 F F1 N N N 0 1.384 2.602 0.917
27 F33 F F2 N N N 0 3.605 2.305 0.474
28 N15 N N2 N N N 0 -0.661 -1.85 0.24
29 N27 N N3 N Y N 0 6.147 1.544 -1.312
30 N28 N N4 N Y N 0 6.675 0.626 -0.396
31 N7 N N5 N Y N 0 -4.759 1.328 2.18
32 O4 O O1 N N N 0 -4.949 -0.11 -2.122
33 H1 H H1 N N N 0 -2.469 0.482 3.701
34 H2 H H2 N N N 0 -6.48 1.964 1.034
35 H3 H H3 N N N 0 -2.827 -1.0 -1.007
36 H4 H H4 N N N 0 -0.72 -0.924 2.713
37 H5 H H5 N N N 0 -7.19 1.674 -0.965
38 H6 H H6 N N N 0 -8.2 1.536 -3.05
39 H7 H H7 N N N 0 -6.55 1.386 -3.7
40 H8 H H8 N N N 0 -7.435 -0.066 -3.175
41 H9 H H9 N N N 0 -1.02 -3.326 -1.218
42 H10 H H10 N N N 0 -1.873 -3.569 0.329
43 H11 H H11 N N N 0 0.34 -3.969 1.445
44 H12 H H12 N N N 0 0.017 -5.156 0.156
45 H13 H H13 N N N 0 2.355 -4.181 0.11
46 H14 H H14 N N N 0 1.438 -3.961 -1.397
47 H15 H H15 N N N 0 -0.002 0.689 0.335
48 H16 H H16 N N N 0 3.785 -2.316 -0.646
49 H17 H H17 N N N 0 4.175 1.894 -2.034
50 H18 H H18 N N N 0 5.747 -0.94 0.784
51 H19 H H19 N N N 0 8.594 -0.177 -0.665
52 H20 H H20 N N N 0 8.553 1.5 -0.068
53 H21 H H21 N N N 0 8.144 0.156 1.025
54 H22 H H22 N N N 0 2.17 2.498 -0.963
55 H23 H H23 N N N 0 -4.944 1.75 3.034



C3J : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 C16 C C sing 1.53 N N
2 C17 C18 C C sing 1.53 N N
3 C16 N15 C N sing 1.47 N N
4 C18 C19 C C sing 1.51 N N
5 N15 C12 N C sing 1.4 N N
6 N15 C20 N C sing 1.4 N N
7 C12 C13 C C sing 1.39 N Y
8 C12 C11 C C doub 1.38 N Y
9 C13 C14 C C doub 1.38 N Y
10 C14 C9 C C sing 1.39 N Y
11 C11 C10 C C sing 1.39 N Y
12 C9 C10 C C doub 1.4 N Y
13 C9 N7 C N sing 1.38 N Y
14 C10 C5 C C sing 1.47 N Y
15 N7 C6 N C sing 1.35 N Y
16 C5 C6 C C doub 1.36 N Y
17 C5 C3 C C sing 1.47 N N
18 C3 N2 C N sing 1.35 N N
19 C3 O4 C O doub 1.22 N N
20 N2 C1 N C sing 1.47 N N
21 C19 C20 C C doub 1.39 N Y
22 C19 C24 C C sing 1.38 N Y
23 C20 C21 C C sing 1.39 N Y
24 C24 C23 C C doub 1.39 N Y
25 C21 C22 C C doub 1.38 N Y
26 C23 C22 C C sing 1.39 N Y
27 C23 C25 C C sing 1.48 N N
28 C22 C31 C C sing 1.51 N N
29 C29 C25 C C doub 1.36 N Y
30 C29 N28 C N sing 1.35 N Y
31 C25 C26 C C sing 1.41 N Y
32 F33 C31 F C sing 1.4 N N
33 C31 F32 C F sing 1.4 N N
34 N28 C30 N C sing 1.47 N N
35 N28 N27 N N sing 1.4 N Y
36 C26 N27 C N doub 1.31 N Y
37 C14 H1 C H sing 1.08 N N
38 C6 H2 C H sing 1.08 N N
39 C11 H3 C H sing 1.08 N N
40 C13 H4 C H sing 1.08 N N
41 N2 H5 N H sing 0.97 N N
42 C1 H6 C H sing 1.09 N N
43 C1 H7 C H sing 1.09 N N
44 C1 H8 C H sing 1.09 N N
45 C16 H9 C H sing 1.09 N N
46 C16 H10 C H sing 1.09 N N
47 C17 H11 C H sing 1.09 N N
48 C17 H12 C H sing 1.09 N N
49 C18 H13 C H sing 1.09 N N
50 C18 H14 C H sing 1.09 N N
51 C21 H15 C H sing 1.08 N N
52 C24 H16 C H sing 1.08 N N
53 C26 H17 C H sing 1.08 N N
54 C29 H18 C H sing 1.08 N N
55 C30 H19 C H sing 1.09 N N
56 C30 H20 C H sing 1.09 N N
57 C30 H21 C H sing 1.09 N N
58 C31 H22 C H sing 1.09 N N
59 N7 H23 N H sing 0.97 N N



C3J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C3J 6ay3 Open in New Window Bound ligand 2 1