Chemical Components in the PDB

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HXW : Summary

Code

HXW

One-letter code

X

Molecule name

2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

Formula

C19 H24 N6 S

Formal charge

0

Molecular weight

368.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC#N
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N

IUPAC InChI

InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1

IUPAC InChI key

ZMXVLDNFPUUWQK-HNNXBMFYSA-N
HXW

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-02

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



HXW : Atoms of Molecule

Total Number of Atoms: 50
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 -2.989 0.175 -0.169
2 C2 C C2 N N N 0 -3.742 0.729 1.044
3 C3 C C3 N N N 0 -5.121 0.071 1.126
4 N1 N N1 N N N 0 -5.871 0.346 -0.106
5 C7 C C4 N Y N 0 -0.521 0.101 -0.227
6 C6 C C5 N N N 0 -3.813 0.432 -1.433
7 N2 N N2 N Y N 0 0.638 0.716 -0.433
8 C5 C C6 N N N 0 -5.19 -0.218 -1.279
9 C4 C C7 N N N 0 -7.249 -0.152 -0.007
10 C8 C C8 N Y N 0 1.78 0.043 -0.381
11 C13 C C11 N N N 0 3.153 2.301 1.264
12 C9 C C9 N N N 0 3.553 0.937 -1.833
13 N4 N N3 N N N 0 1.174 1.231 2.584
14 C14 C C10 N N N 0 2.036 1.697 2.009
15 C12 C C12 S N N 0 3.87 1.218 0.455
16 C11 C C13 N N N 0 5.052 1.825 -0.326
17 C10 C C14 N N N 0 4.702 1.568 -1.775
18 N3 N N4 N N N 0 2.987 0.69 -0.596
19 C15 C C15 N Y N 0 1.748 -1.333 -0.103
20 C18 C C16 N Y N 0 0.515 -1.952 0.109
21 C17 C C17 N Y N 0 0.641 -3.324 0.376
22 C16 C C18 N Y N 0 1.877 -3.799 0.382
23 S S S1 N Y N 0 3.034 -2.523 0.044
24 N5 N N5 N Y N 0 -0.598 -1.185 0.036
25 N N N6 N N N 0 -1.691 0.843 -0.286
26 C C C19 N N N 0 -1.628 2.296 -0.465
27 H1 H H1 N N N 0 -2.836 -0.897 -0.044
28 H2 H H2 N N N 0 -3.18 0.511 1.952
29 H3 H H3 N N N 0 -3.858 1.807 0.938
30 H4 H H4 N N N 0 -5.003 -1.007 1.246
31 H5 H H5 N N N 0 -5.666 0.473 1.98
32 H7 H H7 N N N 0 -3.931 1.506 -1.578
33 H8 H H8 N N N 0 -3.302 0.003 -2.294
34 H9 H H9 N N N 0 -5.072 -1.293 -1.148
35 H10 H H10 N N N 0 -5.785 -0.024 -2.172
36 H11 H H11 N N N 0 -7.753 0.338 0.826
37 H12 H H12 N N N 0 -7.781 0.065 -0.933
38 H13 H H13 N N N 0 -7.234 -1.229 0.16
39 H14 H H14 N N N 0 3.09 0.641 -2.762
40 H15 H H15 N N N 0 2.768 3.064 0.588
41 H16 H H16 N N N 0 3.853 2.755 1.964
42 H17 H H17 N N N 0 4.21 0.415 1.109
43 H18 H H18 N N N 0 5.127 2.896 -0.135
44 H19 H H19 N N N 0 5.983 1.323 -0.062
45 H20 H H20 N N N 0 5.301 1.857 -2.625
46 H21 H H21 N N N 0 -0.217 -3.954 0.564
47 H22 H H22 N N N 0 2.137 -4.83 0.571
48 H23 H H23 N N N 0 -1.672 2.784 0.508
49 H24 H H24 N N N 0 -0.696 2.561 -0.963
50 H25 H H25 N N N 0 -2.471 2.623 -1.074



HXW : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 N1 C N sing 1.47 N N
2 C5 C6 C C sing 1.53 N N
3 C4 N1 C N sing 1.47 N N
4 N4 C14 N C trip 1.14 N N
5 C11 C12 C C sing 1.54 N N
6 C11 C10 C C sing 1.51 N N
7 N1 C3 N C sing 1.47 N N
8 C6 C1 C C sing 1.53 N N
9 C12 N3 C N sing 1.47 N N
10 C12 C13 C C sing 1.53 N N
11 C14 C13 C C sing 1.47 N N
12 C10 C9 C C doub 1.31 N N
13 N3 C9 N C sing 1.38 N N
14 N3 C8 N C sing 1.39 N N
15 C3 C2 C C sing 1.53 N N
16 C1 C2 C C sing 1.53 N N
17 C1 N C N sing 1.46 N N
18 C8 N2 C N doub 1.33 N Y
19 C8 C15 C C sing 1.4 N Y
20 N2 C7 N C sing 1.33 N Y
21 N C7 N C sing 1.39 N N
22 N C N C sing 1.47 N N
23 C7 N5 C N doub 1.31 N Y
24 C15 S C S sing 1.76 N Y
25 C15 C18 C C doub 1.4 N Y
26 S C16 S C sing 1.76 N Y
27 N5 C18 N C sing 1.35 N Y
28 C18 C17 C C sing 1.4 N Y
29 C16 C17 C C doub 1.32 N Y
30 C1 H1 C H sing 1.09 N N
31 C2 H2 C H sing 1.09 N N
32 C2 H3 C H sing 1.09 N N
33 C3 H4 C H sing 1.09 N N
34 C3 H5 C H sing 1.09 N N
35 C6 H7 C H sing 1.09 N N
36 C6 H8 C H sing 1.09 N N
37 C5 H9 C H sing 1.09 N N
38 C5 H10 C H sing 1.09 N N
39 C4 H11 C H sing 1.09 N N
40 C4 H12 C H sing 1.09 N N
41 C4 H13 C H sing 1.09 N N
42 C9 H14 C H sing 1.08 N N
43 C13 H15 C H sing 1.09 N N
44 C13 H16 C H sing 1.09 N N
45 C12 H17 C H sing 1.09 N N
46 C11 H18 C H sing 1.09 N N
47 C11 H19 C H sing 1.09 N N
48 C10 H20 C H sing 1.08 N N
49 C17 H21 C H sing 1.08 N N
50 C16 H22 C H sing 1.08 N N
51 C H23 C H sing 1.09 N N
52 C H24 C H sing 1.09 N N
53 C H25 C H sing 1.09 N N



HXW : Used in PDB Entries

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