Chemical Components in the PDB

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N97 : Summary

Code

N97

One-letter code

X

Molecule name

4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits 2.0.7 4-[(4-azanylcyclohexyl)amino]-~{N}-[3-[[2,5-bis(fluoranyl)phenyl]sulfonylamino]-6-chloranyl-2-fluoranyl-phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

Formula

C25 H22 Cl F3 N6 O3 S2

Formal charge

0

Molecular weight

611.059 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F
Canonical SMILES CACTVS 3.385 N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F

IUPAC InChI

InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14-

IUPAC InChI key

NALUYXQOXMHJMM-HDJSIYSDSA-N
N97

wwPDB Information

Atom count

62 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned



N97 : 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 C4 C C1 N Y N 0 -4.551 2.137 0.18
2 C5 C C2 N Y N 0 -3.809 1.515 1.17
3 C6 C C3 N Y N 0 -2.78 2.198 1.796
4 C13 C C4 N Y N 0 -3.16 -1.221 -0.911
5 C15 C C5 N Y N 0 -3.263 -3.066 0.627
6 C17 C C6 N Y N 0 -5.255 -1.847 0.09
7 C20 C C7 N N N 0 -0.304 -1.402 -0.316
8 C22 C C8 N Y N 0 1.147 -1.628 -0.361
9 C28 C C9 N Y N 0 3.425 -1.041 -0.361
10 C1 C C10 N Y N 0 -2.493 3.5 1.433
11 C12 C C11 N Y N 0 -4.526 -1.022 -0.757
12 C14 C C12 N Y N 0 -2.528 -2.244 -0.218
13 C16 C C13 N Y N 0 -4.623 -2.865 0.778
14 C2 C C14 N Y N 0 -3.235 4.122 0.443
15 C23 C C15 N Y N 0 2.124 -0.547 -0.3
16 C25 C C16 N Y N 0 2.976 1.6 -0.158
17 C27 C C17 N Y N 0 4.492 -0.126 -0.315
18 C3 C C18 N Y N 0 -4.264 3.439 -0.183
19 C30 C C19 N Y N 0 1.702 -2.859 -0.456
20 C32 C C20 N N N 0 6.906 0.393 -0.324
21 C34 C C21 N N N 0 8.139 -0.207 -1.003
22 C35 C C22 N N N 0 9.29 0.798 -0.952
23 C36 C C23 N N N 0 9.619 1.123 0.507
24 C38 C C24 N N N 0 8.387 1.723 1.186
25 C39 C C25 N N N 0 7.235 0.717 1.135
26 F41 F F1 N N N 0 -2.449 -0.423 -1.738
27 F42 F F2 N N N 0 -2.954 5.395 0.088
28 F7 F F3 N N N 0 -4.089 0.242 1.525
29 N11 N N1 N N N 0 -5.167 0.009 -1.453
30 N19 N N2 N N N 0 -1.151 -2.449 -0.371
31 N24 N N3 N Y N 0 1.95 0.785 -0.199
32 N26 N N4 N Y N 0 4.223 1.17 -0.214
33 N31 N N5 N N N 0 5.803 -0.57 -0.373
34 N40 N N6 N N N 0 10.725 2.089 0.556
35 O10 O O1 N N N 0 -6.642 0.683 0.407
36 O21 O O2 N N N 0 -0.741 -0.27 -0.229
37 O9 O O3 N N N 0 -6.386 2.149 -1.601
38 S29 S S1 N Y N 0 3.401 -2.791 -0.485
39 S8 S S2 N N N 0 -5.855 1.266 -0.623
40 CL18 CL CL1 N N N 0 -2.475 -4.347 1.494
41 H4 H H4 N N N 0 -5.192 -3.506 1.436
42 H1 H H1 N N N 0 -2.202 1.713 2.569
43 H2 H H2 N N N 0 -6.317 -1.693 0.21
44 H3 H H3 N N N 0 -1.691 4.033 1.922
45 H5 H H5 N N N 0 2.795 2.662 -0.077
46 H6 H H6 N N N 0 -4.843 3.924 -0.955
47 H7 H H7 N N N 0 1.133 -3.775 -0.507
48 H10 H H10 N N N 0 7.904 -0.439 -2.042
49 H8 H H8 N N N 0 6.614 1.306 -0.842
50 H9 H H9 N N N 0 8.43 -1.121 -0.485
51 H11 H H11 N N N 0 10.168 0.371 -1.436
52 H12 H H12 N N N 0 8.998 1.712 -1.47
53 H13 H H13 N N N 0 9.911 0.209 1.025
54 H14 H H14 N N N 0 8.621 1.954 2.226
55 H15 H H15 N N N 0 8.095 2.636 0.668
56 H16 H H16 N N N 0 6.357 1.145 1.619
57 H17 H H17 N N N 0 7.527 -0.196 1.653
58 H18 H H18 N N N 0 -5.208 -0.013 -2.422
59 H19 H H19 N N N 0 -0.806 -3.344 -0.517
60 H20 H H20 N N N 0 5.991 -1.519 -0.446
61 H21 H H21 N N N 0 10.961 2.319 1.51
62 H22 H H22 N N N 0 11.531 1.742 0.058



N97 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N26 C25 N C doub 1.32 N Y
2 N26 C27 N C sing 1.33 N Y
3 C25 N24 C N sing 1.31 N Y
4 N31 C27 N C sing 1.39 N N
5 N31 C32 N C sing 1.47 N N
6 C34 C32 C C sing 1.53 N N
7 C34 C35 C C sing 1.53 N N
8 C27 C28 C C doub 1.41 N Y
9 C39 C32 C C sing 1.53 N N
10 C39 C38 C C sing 1.53 N N
11 C36 C35 C C sing 1.53 N N
12 C36 C38 C C sing 1.53 N N
13 C36 N40 C N sing 1.47 N N
14 N24 C23 N C doub 1.35 N Y
15 C28 C23 C C sing 1.39 N Y
16 C28 S29 C S sing 1.75 N Y
17 C23 C22 C C sing 1.46 N Y
18 S29 C30 S C sing 1.7 N Y
19 C22 C20 C C sing 1.47 N N
20 C22 C30 C C doub 1.35 N Y
21 N19 C14 N C sing 1.4 N N
22 N19 C20 N C sing 1.35 N N
23 F41 C13 F C sing 1.35 N N
24 F7 C5 F C sing 1.35 N N
25 C14 C13 C C doub 1.39 N Y
26 C14 C15 C C sing 1.39 N Y
27 C20 O21 C O doub 1.22 N N
28 C13 C12 C C sing 1.39 N Y
29 CL18 C15 CL C sing 1.74 N N
30 C15 C16 C C doub 1.38 N Y
31 C12 N11 C N sing 1.4 N N
32 C12 C17 C C doub 1.39 N Y
33 N11 S8 N S sing 1.66 N N
34 C16 C17 C C sing 1.38 N Y
35 C5 C6 C C doub 1.38 N Y
36 C5 C4 C C sing 1.38 N Y
37 C6 C1 C C sing 1.38 N Y
38 O9 S8 O S doub 1.42 N N
39 S8 C4 S C sing 1.76 N N
40 S8 O10 S O doub 1.42 N N
41 C4 C3 C C doub 1.38 N Y
42 C1 C2 C C doub 1.38 N Y
43 C3 C2 C C sing 1.38 N Y
44 C2 F42 C F sing 1.35 N N
45 C6 H1 C H sing 1.08 N N
46 C17 H2 C H sing 1.08 N N
47 C1 H3 C H sing 1.08 N N
48 C16 H4 C H sing 1.08 N N
49 C25 H5 C H sing 1.08 N N
50 C3 H6 C H sing 1.08 N N
51 C30 H7 C H sing 1.08 N N
52 C32 H8 C H sing 1.09 N N
53 C34 H9 C H sing 1.09 N N
54 C34 H10 C H sing 1.09 N N
55 C35 H11 C H sing 1.09 N N
56 C35 H12 C H sing 1.09 N N
57 C36 H13 C H sing 1.09 N N
58 C38 H14 C H sing 1.09 N N
59 C38 H15 C H sing 1.09 N N
60 C39 H16 C H sing 1.09 N N
61 C39 H17 C H sing 1.09 N N
62 N11 H18 N H sing 0.97 N N
63 N19 H19 N H sing 0.97 N N
64 N31 H20 N H sing 0.97 N N
65 N40 H21 N H sing 1.01 N N
66 N40 H22 N H sing 1.01 N N



N97 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
N97 6xdd Open in New Window Bound ligand 2 1