Chemical Components in the PDB

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7YK : Summary

Code

7YK

One-letter code

X

Molecule name

N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(4~{R})-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

Formula

C24 H27 N5 O3

Formal charge

0

Molecular weight

433.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5
Canonical SMILES CACTVS 3.385 C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5

IUPAC InChI

InChI=1S/C24H27N5O3/c1-16-12-22(30)29(21-7-10-32-11-8-21)27-23(16)17-2-4-20(5-3-17)26-24(31)28-14-18-6-9-25-13-19(18)15-28/h2-6,9,13,16,21H,7-8,10-12,14-15H2,1H3,(H,26,31)/t16-/m1/s1

IUPAC InChI key

YFHOMYWNYOHHDS-MRXNPFEDSA-N
7YK

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-15

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



7YK : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAJ C C1 N N N 0 -5.732 -1.209 1.407
2 CAK C C2 N N N 0 -6.705 -2.359 1.679
3 OAL O O1 N N N 0 -6.544 -3.364 0.675
4 CAM C C3 N N N 0 -6.82 -2.911 -0.652
5 CAN C C4 N N N 0 -5.852 -1.783 -1.018
6 CAI C C5 N N N 0 -5.99 -0.65 0.004
7 NAC N N1 N N N 0 -5.014 0.4 -0.294
8 NAB N N2 N N N 0 -3.649 0.101 -0.288
9 CAD C C6 N N N 0 -5.439 1.646 -0.579
10 OAE O O2 N N N 0 -6.62 1.917 -0.513
11 CAF C C7 N N N 0 -4.439 2.702 -0.979
12 CAG C C8 R N N 0 -3.141 2.487 -0.197
13 CAH C C9 N N N 0 -3.349 2.905 1.26
14 CAA C C10 N N N 0 -2.752 1.031 -0.256
15 CAO C C11 N Y N 0 -1.325 0.661 -0.279
16 CBF C C12 N Y N 0 -0.95 -0.684 -0.333
17 CBE C C13 N Y N 0 0.385 -1.025 -0.354
18 CAP C C14 N Y N 0 -0.343 1.656 -0.251
19 CAQ C C15 N Y N 0 0.989 1.307 -0.272
20 CAR C C16 N Y N 0 1.358 -0.032 -0.32
21 NAS N N3 N N N 0 2.711 -0.382 -0.342
22 CAT C C17 N N N 0 3.612 0.367 0.325
23 OBD O O3 N N N 0 3.237 1.29 1.022
24 NAU N N4 N N N 0 4.927 0.094 0.218
25 CAY C C18 N N N 0 6.024 0.808 0.88
26 CAX C C19 N Y N 0 7.313 0.151 0.464
27 CAZ C C20 N Y N 0 8.637 0.408 0.782
28 CBA C C21 N Y N 0 9.625 -0.388 0.232
29 NBB N N5 N Y N 0 9.317 -1.377 -0.584
30 CBC C C22 N Y N 0 8.067 -1.649 -0.907
31 CAW C C23 N Y N 0 7.027 -0.896 -0.394
32 CAV C C24 N N N 0 5.535 -0.978 -0.578
33 H1 H H1 N N N 0 -5.883 -0.422 2.146
34 H2 H H2 N N N 0 -4.707 -1.576 1.47
35 H3 H H3 N N N 0 -6.496 -2.788 2.659
36 H4 H H4 N N N 0 -7.727 -1.983 1.657
37 H5 H H5 N N N 0 -6.696 -3.738 -1.352
38 H6 H H6 N N N 0 -7.845 -2.542 -0.704
39 H7 H H7 N N N 0 -4.83 -2.162 -1.005
40 H8 H H8 N N N 0 -6.09 -1.407 -2.013
41 H9 H H9 N N N 0 -6.997 -0.236 -0.044
42 H10 H H10 N N N 0 -4.238 2.627 -2.047
43 H11 H H11 N N N 0 -4.841 3.69 -0.752
44 H12 H H12 N N N 0 -2.348 3.091 -0.638
45 H13 H H13 N N N 0 -4.143 2.303 1.701
46 H14 H H14 N N N 0 -2.425 2.751 1.817
47 H15 H H15 N N N 0 -3.627 3.958 1.299
48 H16 H H16 N N N 0 -1.706 -1.455 -0.359
49 H17 H H17 N N N 0 0.675 -2.064 -0.396
50 H18 H H18 N N N 0 -0.629 2.697 -0.214
51 H19 H H19 N N N 0 1.748 2.075 -0.251
52 H20 H H20 N N N 0 3.002 -1.165 -0.836
53 H21 H H21 N N N 0 6.026 1.853 0.57
54 H22 H H22 N N N 0 5.908 0.743 1.962
55 H23 H H23 N N N 0 8.893 1.218 1.449
56 H24 H H24 N N N 0 10.66 -0.196 0.472
57 H25 H H25 N N N 0 7.854 -2.468 -1.578
58 H26 H H26 N N N 0 5.171 -1.946 -0.233
59 H27 H H27 N N N 0 5.286 -0.844 -1.631



7YK : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAM CAN C C sing 1.53 N N
2 CAM OAL C O sing 1.43 N N
3 CAN CAI C C sing 1.53 N N
4 OAE CAD O C doub 1.21 N N
5 CAD CAF C C sing 1.51 N N
6 CAD NAC C N sing 1.35 N N
7 OAL CAK O C sing 1.43 N N
8 CAF CAG C C sing 1.53 N N
9 CAI NAC C N sing 1.46 N N
10 CAI CAJ C C sing 1.53 N N
11 NAC NAB N N sing 1.4 N N
12 CAK CAJ C C sing 1.53 N N
13 CAG CAA C C sing 1.51 N N
14 CAG CAH C C sing 1.53 N N
15 NAB CAA N C doub 1.29 N N
16 CAA CAO C C sing 1.47 N N
17 CAO CBF C C doub 1.4 N Y
18 CAO CAP C C sing 1.4 N Y
19 CBF CBE C C sing 1.38 N Y
20 CAP CAQ C C doub 1.38 N Y
21 CBE CAR C C doub 1.39 N Y
22 CAQ CAR C C sing 1.39 N Y
23 CAR NAS C N sing 1.4 N N
24 OBD CAT O C doub 1.22 N N
25 NAS CAT N C sing 1.35 N N
26 CAT NAU C N sing 1.35 N N
27 NAU CAV N C sing 1.47 N N
28 NAU CAY N C sing 1.47 N N
29 CAV CAW C C sing 1.51 N N
30 CAY CAX C C sing 1.51 N N
31 CAW CAX C C doub 1.38 N Y
32 CAW CBC C C sing 1.38 N Y
33 CAX CAZ C C sing 1.39 N Y
34 CBC NBB C N doub 1.32 N Y
35 CAZ CBA C C doub 1.38 N Y
36 NBB CBA N C sing 1.32 N Y
37 CAJ H1 C H sing 1.09 N N
38 CAJ H2 C H sing 1.09 N N
39 CAK H3 C H sing 1.09 N N
40 CAK H4 C H sing 1.09 N N
41 CAM H5 C H sing 1.09 N N
42 CAM H6 C H sing 1.09 N N
43 CAN H7 C H sing 1.09 N N
44 CAN H8 C H sing 1.09 N N
45 CAI H9 C H sing 1.09 N N
46 CAF H10 C H sing 1.09 N N
47 CAF H11 C H sing 1.09 N N
48 CAG H12 C H sing 1.09 N N
49 CAH H13 C H sing 1.09 N N
50 CAH H14 C H sing 1.09 N N
51 CAH H15 C H sing 1.09 N N
52 CBF H16 C H sing 1.08 N N
53 CBE H17 C H sing 1.08 N N
54 CAP H18 C H sing 1.08 N N
55 CAQ H19 C H sing 1.08 N N
56 NAS H20 N H sing 0.97 N N
57 CAY H21 C H sing 1.09 N N
58 CAY H22 C H sing 1.09 N N
59 CAZ H23 C H sing 1.08 N N
60 CBA H24 C H sing 1.08 N N
61 CBC H25 C H sing 1.08 N N
62 CAV H26 C H sing 1.09 N N
63 CAV H27 C H sing 1.09 N N



7YK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7YK 7ppe Open in New Window Bound ligand 2 1