Chemical Components in the PDB

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980 : Summary

Code

980

One-letter code

X

Molecule name

(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
OpenEye OEToolkits 1.7.2 (2S)-1-[4-[[2-(2-azanylpyrimidin-5-yl)-7-methyl-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxidanyl-propan-1-one

Formula

C23 H30 N8 O3 S

Formal charge

0

Molecular weight

498.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C
SMILES CACTVS 3.370 C[CH](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)C(C)O
Canonical SMILES CACTVS 3.370 C[C@H](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)[C@H](C)O

IUPAC InChI

InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1

IUPAC InChI key

YOVVNQKCSKSHKT-HNNXBMFYSA-N
980

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-02

Last modified at

2011-10-28

Status

Released

Obsoleted

Not Assigned



980 : Atoms of Molecule

Total Number of Atoms: 65
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 0.033 3.011 -1.36
2 C2 C C2 N Y N 0 -0.086 1.509 -1.336
3 C3 C C3 N Y N 0 0.903 0.719 -1.724
4 S4 S S4 N Y N 0 0.445 -0.969 -1.573
5 C5 C C5 N Y N 0 -1.143 -0.532 -0.962
6 C6 C C6 N Y N 0 -1.25 0.86 -0.895
7 N7 N N7 N Y N 0 -2.41 1.384 -0.439
8 C8 C C8 N Y N 0 -3.406 0.608 -0.065
9 N9 N N9 N Y N 0 -3.331 -0.719 -0.113
10 C10 C C10 N Y N 0 -2.236 -1.319 -0.557
11 N11 N N11 N N N 0 -2.162 -2.702 -0.604
12 C12 C C12 N N N 0 -1.018 -3.195 0.176
13 C13 C C13 N N N 0 -0.939 -4.719 0.047
14 O14 O O14 N N N 0 -2.176 -5.293 0.478
15 C15 C C15 N N N 0 -3.311 -4.835 -0.261
16 C16 C C16 N N N 0 -3.414 -3.312 -0.136
17 C17 C C17 N Y N 0 -4.655 1.236 0.427
18 C18 C C18 N Y N 0 -4.78 2.627 0.495
19 N19 N N19 N Y N 0 -5.909 3.148 0.939
20 C20 C C20 N Y N 0 -6.915 2.372 1.317
21 N21 N N21 N Y N 0 -6.835 1.05 1.267
22 C22 C C22 N Y N 0 -5.741 0.453 0.829
23 N23 N N23 N N N 0 -8.08 2.958 1.776
24 C24 C C24 N N N 0 2.239 1.202 -2.226
25 N25 N N25 N N N 0 3.166 1.342 -1.095
26 C26 C C26 N N N 0 4.397 2.031 -1.504
27 C27 C C27 N N N 0 5.254 2.317 -0.267
28 N28 N N28 N N N 0 5.461 1.055 0.46
29 C29 C C29 N N N 0 4.282 0.238 0.785
30 C30 C C30 N N N 0 3.463 0.034 -0.493
31 C31 C C31 N N N 0 6.698 0.657 0.817
32 O32 O O32 N N N 0 7.659 1.343 0.54
33 C33 C C33 S N N 0 6.887 -0.64 1.561
34 C35 C C35 N N N 0 6.225 -0.54 2.937
35 O36 O O36 N N N 0 8.283 -0.897 1.723
36 H1 H H1 N N N 0 -0.304 3.387 -2.326
37 H1A H H1A N N N 0 -0.584 3.437 -0.569
38 H1B H H1B N N N 0 1.074 3.296 -1.203
39 H12 H H12 N N N 0 -0.098 -2.75 -0.205
40 H12A H H12A N N N 0 -1.148 -2.924 1.224
41 H13 H H13 N N N 0 -0.755 -4.987 -0.993
42 H13A H H13A N N N 0 -0.127 -5.095 0.67
43 H15 H H15 N N N 0 -3.196 -5.107 -1.311
44 H15A H H15A N N N 0 -4.215 -5.296 0.137
45 H16 H H16 N N N 0 -3.582 -3.044 0.907
46 H16A H H16A N N N 0 -4.244 -2.953 -0.744
47 H18 H H18 N N N 0 -3.964 3.265 0.189
48 H22 H H22 N N N 0 -5.683 -0.625 0.791
49 HN23 H HN23 N N N 0 -8.153 3.924 1.819
50 HN2A H HN2A N N N 0 -8.824 2.402 2.056
51 H24 H H24 N N N 0 2.641 0.483 -2.939
52 H24A H H24A N N N 0 2.115 2.169 -2.715
53 H26 H H26 N N N 0 4.955 1.4 -2.196
54 H26A H H26A N N N 0 4.141 2.97 -1.995
55 H27 H H27 N N N 0 6.217 2.724 -0.575
56 H27A H H27A N N N 0 4.742 3.033 0.376
57 H29 H H29 N N N 0 4.602 -0.729 1.173
58 H29A H H29A N N N 0 3.675 0.752 1.531
59 H30 H H30 N N N 0 2.53 -0.475 -0.251
60 H30A H H30A N N N 0 4.034 -0.569 -1.199
61 H33 H H33 N N N 0 6.431 -1.452 0.996
62 H35 H H35 N N N 0 6.681 0.273 3.502
63 H35A H H35A N N N 0 5.16 -0.344 2.813
64 H35B H H35B N N N 0 6.361 -1.478 3.475
65 HO36 H HO36 N N N 0 8.48 -1.718 2.194



980 : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 H1 C H sing 1.09 N N
3 C1 H1A C H sing 1.09 N N
4 C1 H1B C H sing 1.09 N N
5 C2 C3 C C doub 1.32 N Y
6 C2 C6 C C sing 1.4 N Y
7 C24 C3 C C sing 1.51 N N
8 C3 S4 C S sing 1.76 N Y
9 C5 S4 C S sing 1.76 N Y
10 C6 C5 C C doub 1.4 N Y
11 C5 C10 C C sing 1.41 N Y
12 N7 C6 N C sing 1.35 N Y
13 N7 C8 N C doub 1.32 N Y
14 C17 C8 C C sing 1.48 N N
15 C8 N9 C N sing 1.33 N Y
16 N9 C10 N C doub 1.33 N Y
17 C10 N11 C N sing 1.39 N N
18 C12 N11 C N sing 1.47 N N
19 N11 C16 N C sing 1.47 N N
20 C12 C13 C C sing 1.53 N N
21 C12 H12 C H sing 1.09 N N
22 C12 H12A C H sing 1.09 N N
23 C13 O14 C O sing 1.43 N N
24 C13 H13 C H sing 1.09 N N
25 C13 H13A C H sing 1.09 N N
26 O14 C15 O C sing 1.43 N N
27 C16 C15 C C sing 1.53 N N
28 C15 H15 C H sing 1.09 N N
29 C15 H15A C H sing 1.09 N N
30 C16 H16 C H sing 1.09 N N
31 C16 H16A C H sing 1.09 N N
32 C22 C17 C C doub 1.4 N Y
33 C17 C18 C C sing 1.4 N Y
34 N19 C18 N C doub 1.32 N Y
35 C18 H18 C H sing 1.08 N N
36 C20 N19 C N sing 1.33 N Y
37 N21 C20 N C doub 1.33 N Y
38 N23 C20 N C sing 1.38 N N
39 N21 C22 N C sing 1.32 N Y
40 C22 H22 C H sing 1.08 N N
41 N23 HN23 N H sing 0.97 N N
42 N23 HN2A N H sing 0.97 N N
43 N25 C24 N C sing 1.47 N N
44 C24 H24 C H sing 1.09 N N
45 C24 H24A C H sing 1.09 N N
46 C30 N25 C N sing 1.47 N N
47 C26 N25 C N sing 1.47 N N
48 C27 C26 C C sing 1.53 N N
49 C26 H26 C H sing 1.09 N N
50 C26 H26A C H sing 1.09 N N
51 N28 C27 N C sing 1.47 N N
52 C27 H27 C H sing 1.09 N N
53 C27 H27A C H sing 1.09 N N
54 C31 N28 C N sing 1.35 N N
55 N28 C29 N C sing 1.47 N N
56 C29 C30 C C sing 1.53 N N
57 C29 H29 C H sing 1.09 N N
58 C29 H29A C H sing 1.09 N N
59 C30 H30 C H sing 1.09 N N
60 C30 H30A C H sing 1.09 N N
61 O32 C31 O C doub 1.21 N N
62 C33 C31 C C sing 1.51 N N
63 O36 C33 O C sing 1.43 N N
64 C35 C33 C C sing 1.53 N N
65 C33 H33 C H sing 1.09 N N
66 C35 H35 C H sing 1.09 N N
67 C35 H35A C H sing 1.09 N N
68 C35 H35B C H sing 1.09 N N
69 O36 HO36 O H sing 0.97 N N



980 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
980 3tl5 Open in New Window Bound ligand 1 1