Chemical Components in the PDB

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3YO : Summary

Code

3YO

One-letter code

X

Molecule name

N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[6-fluoranyl-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxidanylidene-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

Formula

C27 H24 F N7 O2 S

Formal charge

0

Molecular weight

529.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C
SMILES CACTVS 3.385 CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C
Canonical SMILES CACTVS 3.385 CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C

IUPAC InChI

InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)

IUPAC InChI key

MZSDTUIZKGUVHK-UHFFFAOYSA-N
3YO

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-10

Last modified at

2015-11-27

Status

Released

Obsoleted

Not Assigned



3YO : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.279 0.324 0.206
2 C2 C C2 N Y N 0 -0.867 1.696 -0.001
3 C3 C C3 N Y N 0 -0.044 2.819 0.024
4 C4 C C4 N Y N 0 -0.592 4.086 -0.173
5 C5 C C5 N Y N 0 -1.947 4.226 -0.392
6 C6 C C6 N Y N 0 -2.767 3.111 -0.417
7 C7 C C7 N Y N 0 -2.227 1.843 -0.222
8 N8 N N8 N N N 0 -3.058 0.717 -0.254
9 C9 C C9 N N N 0 -4.32 0.796 0.211
10 O10 O O10 N N N 0 -4.72 1.831 0.711
11 C11 C C11 N Y N 0 -5.214 -0.366 0.114
12 C12 C C12 N Y N 0 -6.48 -0.39 0.543
13 C13 C C13 N Y N 0 -7.161 -1.604 0.354
14 C14 C C14 N Y N 0 -8.493 -1.937 0.699
15 C15 C C15 N Y N 0 -8.984 -3.177 0.436
16 C16 C C16 N Y N 0 -8.189 -4.139 -0.176
17 C17 C C17 N Y N 0 -6.892 -3.846 -0.522
18 C18 C C18 N Y N 0 -6.365 -2.577 -0.261
19 S19 S S19 N Y N 0 -4.769 -1.911 -0.589
20 F20 F F20 N N N 0 -4.093 3.254 -0.632
21 C21 C C21 N N N 0 1.413 2.668 0.261
22 C22 C C22 N N N 0 2.212 2.007 -0.694
23 C23 C C23 N N N 0 3.552 1.869 -0.474
24 C24 C C24 N N N 0 4.115 2.396 0.716
25 O25 O O25 N N N 0 5.311 2.284 0.933
26 N26 N N26 N N N 0 3.32 3.022 1.607
27 N28 N N28 N N N 0 1.949 3.156 1.357
28 N29 N N29 N N N 0 4.357 1.217 -1.407
29 C30 C C30 N Y N 0 5.089 0.084 -1.031
30 C31 C C31 N Y N 0 5.018 -0.568 0.213
31 C32 C C32 N Y N 0 5.87 -1.609 0.179
32 N33 N N33 N Y N 0 6.465 -1.622 -1.038
33 N34 N N34 N Y N 0 5.957 -0.558 -1.781
34 C35 C C35 N N N 0 7.465 -2.617 -1.441
35 C36 C C36 N N N 0 7.987 -3.312 -0.178
36 N37 N N37 N N N 0 6.856 -3.762 0.645
37 C38 C C38 N N N 0 6.163 -2.616 1.263
38 C39 C C39 N N N 0 7.3 -4.721 1.665
39 H1 H H1 N N N 0 -0.061 -0.127 -0.762
40 H2 H H2 N N N 0 0.641 0.406 0.784
41 H3 H H3 N N N 0 -0.993 -0.3 0.745
42 H4 H H4 N N N 0 0.045 4.958 -0.154
43 H5 H H5 N N N 0 -2.369 5.208 -0.544
44 H6 H H6 N N N 0 -2.724 -0.122 -0.61
45 H7 H H7 N N N 0 -6.947 0.467 1.005
46 H8 H H8 N N N 0 -9.124 -1.201 1.175
47 H9 H H9 N N N 0 -10.002 -3.417 0.705
48 H10 H H10 N N N 0 -8.592 -5.12 -0.379
49 H11 H H11 N N N 0 -6.279 -4.597 -0.996
50 H12 H H12 N N N 0 1.766 1.611 -1.594
51 H27 H H27 N N N 0 3.7 3.384 2.422
52 H13 H H13 N N N 0 4.411 1.549 -2.317
53 H14 H H14 N N N 0 4.393 -0.285 1.047
54 H15 H H15 N N N 0 7.005 -3.353 -2.102
55 H16 H H16 N N N 0 8.288 -2.123 -1.958
56 H17 H H17 N N N 0 8.594 -4.172 -0.461
57 H18 H H18 N N N 0 8.595 -2.612 0.395
58 H20 H H20 N N N 0 6.8 -2.169 2.026
59 H21 H H21 N N N 0 5.227 -2.95 1.712
60 H22 H H22 N N N 0 6.445 -5.038 2.262
61 H23 H H23 N N N 0 7.745 -5.589 1.178
62 H24 H H24 N N N 0 8.039 -4.248 2.311



3YO : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C39 N37 C N sing 1.47 N N
2 N37 C38 N C sing 1.47 N N
3 N37 C36 N C sing 1.47 N N
4 C38 C32 C C sing 1.51 N N
5 C36 C35 C C sing 1.53 N N
6 C32 N33 C N sing 1.35 N Y
7 C32 C31 C C doub 1.35 N Y
8 C35 N33 C N sing 1.47 N N
9 N33 N34 N N sing 1.39 N Y
10 C31 C30 C C sing 1.41 N Y
11 N34 C30 N C doub 1.31 N Y
12 C30 N29 C N sing 1.4 N N
13 N29 C23 N C sing 1.39 N N
14 C23 C22 C C doub 1.36 N N
15 C23 C24 C C sing 1.42 N N
16 C22 C21 C C sing 1.41 N N
17 O25 C24 O C doub 1.22 N N
18 C24 N26 C N sing 1.35 N N
19 C4 C5 C C doub 1.38 N Y
20 C4 C3 C C sing 1.39 N Y
21 C5 C6 C C sing 1.38 N Y
22 C21 C3 C C sing 1.48 N N
23 C21 N28 C N doub 1.31 N N
24 N26 N28 N N sing 1.4 N N
25 C3 C2 C C doub 1.39 N Y
26 C6 F20 C F sing 1.35 N N
27 C6 C7 C C doub 1.39 N Y
28 C2 C7 C C sing 1.39 N Y
29 C2 C1 C C sing 1.51 N N
30 C7 N8 C N sing 1.4 N N
31 N8 C9 N C sing 1.35 N N
32 O10 C9 O C doub 1.22 N N
33 C9 C11 C C sing 1.47 N N
34 C11 C12 C C doub 1.34 N Y
35 C11 S19 C S sing 1.75 N Y
36 C12 C13 C C sing 1.4 N Y
37 S19 C18 S C sing 1.76 N Y
38 C13 C18 C C doub 1.4 N Y
39 C13 C14 C C sing 1.42 N Y
40 C18 C17 C C sing 1.4 N Y
41 C14 C15 C C doub 1.36 N Y
42 C17 C16 C C doub 1.37 N Y
43 C15 C16 C C sing 1.39 N Y
44 C1 H1 C H sing 1.09 N N
45 C1 H2 C H sing 1.09 N N
46 C1 H3 C H sing 1.09 N N
47 C4 H4 C H sing 1.08 N N
48 C5 H5 C H sing 1.08 N N
49 N8 H6 N H sing 0.97 N N
50 C12 H7 C H sing 1.08 N N
51 C14 H8 C H sing 1.08 N N
52 C15 H9 C H sing 1.08 N N
53 C16 H10 C H sing 1.08 N N
54 C17 H11 C H sing 1.08 N N
55 C22 H12 C H sing 1.08 N N
56 N26 H27 N H sing 0.97 N N
57 N29 H13 N H sing 0.97 N N
58 C31 H14 C H sing 1.08 N N
59 C35 H15 C H sing 1.09 N N
60 C35 H16 C H sing 1.09 N N
61 C36 H17 C H sing 1.09 N N
62 C36 H18 C H sing 1.09 N N
63 C38 H20 C H sing 1.09 N N
64 C38 H21 C H sing 1.09 N N
65 C39 H22 C H sing 1.09 N N
66 C39 H23 C H sing 1.09 N N
67 C39 H24 C H sing 1.09 N N



3YO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3YO 4rx5 Open in New Window Bound ligand 1 1