Chemical Components in the PDB

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0VF : Summary

Code

0VF

One-letter code

X

Molecule name

4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.6 4-[[(3S)-1-[7-[(3,4-dimethoxyphenyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

Formula

C25 H24 N6 O5 S

Formal charge

0

Molecular weight

520.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5
SMILES CACTVS 3.370 COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
Canonical SMILES CACTVS 3.370 COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3

IUPAC InChI

InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1

IUPAC InChI key

GRGCZORIQMQMAN-KRWDZBQOSA-N
0VF

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-10

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



0VF : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.032 -0.584 -0.643
2 C10 C C10 N N N 0 -4.182 1.215 -1.086
3 C12 C C12 N Y N 0 2.046 -5.114 -0.041
4 C14 C C14 N N N 0 -9.321 0.275 1.277
5 C15 C C15 N Y N 0 6.075 -0.045 1.001
6 C16 C C16 N Y N 0 6.735 1.17 0.926
7 C17 C C17 N N N 0 -1.083 0.329 -1.188
8 C18 C C18 N Y N 0 -5.509 0.973 -0.476
9 C19 C C19 N Y N 0 5.034 -0.324 0.125
10 C20 C C20 N Y N 0 -7.996 0.518 0.667
11 C21 C C21 N N N 0 0.314 1.455 0.322
12 C22 C C22 S N N 0 -1.795 1.668 -0.905
13 C23 C C23 N Y N 0 6.353 2.11 -0.027
14 C26 C C26 N N N 0 -0.876 2.409 0.088
15 C27 C C27 N Y N 0 -6.622 0.751 -1.29
16 C28 C C28 N Y N 0 -5.647 0.96 0.912
17 C29 C C29 N Y N 0 -6.882 0.734 1.481
18 C30 C C30 N Y N 0 -7.857 0.526 -0.722
19 C31 C C31 N Y N 0 5.313 1.829 -0.898
20 C33 C C33 N Y N 0 4.651 0.618 -0.82
21 C36 C C36 N N N 0 8.093 0.433 2.734
22 C37 C C37 N N N 0 6.555 4.222 -1.103
23 C4 C C4 N Y N 0 3.02 -1.63 -0.104
24 C5 C C5 N Y N 0 1.002 -2.886 -0.461
25 C6 C C6 N Y N 0 2.364 -2.889 -0.15
26 H1 H H1 N N N 0 4.854 -2.353 0.456
27 H10 H H10 N N N 0 -1.402 2.595 1.025
28 H11 H H11 N N N 0 -0.53 3.348 -0.344
29 H12 H H12 N N N 0 -6.514 0.757 -2.365
30 H13 H H13 N N N 0 -4.785 1.126 1.542
31 H14 H H14 N N N 0 -6.988 0.724 2.555
32 H15 H H15 N N N 0 -8.718 0.359 -1.352
33 H16 H H16 N N N 0 5.017 2.559 -1.637
34 H17 H H17 N N N 0 -10.341 0.105 2.969
35 H18 H H18 N N N 0 3.841 0.401 -1.501
36 H19 H H19 N N N 0 7.229 0.225 3.365
37 H2 H H2 N N N 0 2.32 -6.149 0.106
38 H20 H H20 N N N 0 8.388 -0.475 2.21
39 H21 H H21 N N N 0 8.92 0.78 3.353
40 H22 H H22 N N N 0 6.665 3.767 -2.087
41 H23 H H23 N N N 0 5.507 4.467 -0.932
42 H24 H H24 N N N 0 7.153 5.131 -1.054
43 H3 H H3 N N N 0 -3.205 1.423 0.664
44 H4 H H4 N N N 0 6.373 -0.778 1.736
45 H5 H H5 N N N 0 -1.207 0.046 -2.233
46 H6 H H6 N N N 0 -1.467 -0.454 -0.535
47 H7 H H7 N N N 0 0.148 0.85 1.213
48 H8 H H8 N N N 0 1.243 2.018 0.414
49 H9 H H9 N N N 0 -1.902 2.243 -1.825
50 N11 N N11 N N N 0 4.369 -1.554 0.196
51 N13 N N13 N N N 0 -3.108 1.429 -0.301
52 N2 N N2 N Y N 0 2.326 -0.531 -0.353
53 N3 N N3 N Y N 0 0.378 -1.73 -0.698
54 N7 N N7 N N N 0 0.348 0.595 -0.89
55 N8 N N8 N Y N 0 2.852 -4.124 0.062
56 O24 O O24 N N N 0 -4.062 1.221 -2.296
57 O25 O O25 N N N 0 -10.289 0.083 0.569
58 O32 O O32 N N N 0 -9.455 0.268 2.617
59 O34 O O34 N N N 0 7.755 1.444 1.782
60 O35 O O35 N N N 0 7.0 3.305 -0.101
61 S9 S S9 N Y N 0 0.432 -4.552 -0.454



0VF : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C26 C22 C C sing 1.54 N N
2 C26 C21 C C sing 1.54 N N
3 O24 C10 O C doub 1.22 N N
4 C22 N13 C N sing 1.46 N N
5 C22 C17 C C sing 1.54 N N
6 C28 C29 C C doub 1.38 N Y
7 C28 C18 C C sing 1.39 N Y
8 C10 N13 C N sing 1.35 N N
9 C10 C18 C C sing 1.48 N N
10 C29 C20 C C sing 1.4 N Y
11 C18 C27 C C doub 1.4 N Y
12 C21 N7 C N sing 1.49 N N
13 C17 N7 C N sing 1.49 N N
14 N7 C1 N C sing 1.39 N N
15 O25 C14 O C doub 1.21 N N
16 C20 C14 C C sing 1.48 N N
17 C20 C30 C C doub 1.4 N Y
18 C36 O34 C O sing 1.43 N N
19 C27 C30 C C sing 1.38 N Y
20 C14 O32 C O sing 1.35 N N
21 C1 N3 C N doub 1.32 N Y
22 C1 N2 C N sing 1.33 N Y
23 N3 C5 N C sing 1.33 N Y
24 O34 C16 O C sing 1.36 N N
25 N2 C4 N C doub 1.32 N Y
26 C16 C15 C C doub 1.38 N Y
27 C16 C23 C C sing 1.39 N Y
28 C15 C19 C C sing 1.39 N Y
29 C5 C6 C C doub 1.4 N Y
30 C5 S9 C S sing 1.76 N Y
31 C4 C6 C C sing 1.42 N Y
32 C4 N11 C N sing 1.38 N N
33 O35 C23 O C sing 1.36 N N
34 O35 C37 O C sing 1.43 N N
35 C23 C31 C C doub 1.39 N Y
36 C6 N8 C N sing 1.34 N Y
37 C19 N11 C N sing 1.4 N N
38 C19 C33 C C doub 1.39 N Y
39 S9 C12 S C sing 1.76 N Y
40 C31 C33 C C sing 1.38 N Y
41 N8 C12 N C doub 1.28 N Y
42 N11 H1 N H sing 0.97 N N
43 C12 H2 C H sing 1.08 N N
44 N13 H3 N H sing 0.97 N N
45 C15 H4 C H sing 1.08 N N
46 C17 H5 C H sing 1.09 N N
47 C17 H6 C H sing 1.09 N N
48 C21 H7 C H sing 1.09 N N
49 C21 H8 C H sing 1.09 N N
50 C22 H9 C H sing 1.09 N N
51 C26 H10 C H sing 1.09 N N
52 C26 H11 C H sing 1.09 N N
53 C27 H12 C H sing 1.08 N N
54 C28 H13 C H sing 1.08 N N
55 C29 H14 C H sing 1.08 N N
56 C30 H15 C H sing 1.08 N N
57 C31 H16 C H sing 1.08 N N
58 O32 H17 O H sing 0.97 N N
59 C33 H18 C H sing 1.08 N N
60 C36 H19 C H sing 1.09 N N
61 C36 H20 C H sing 1.09 N N
62 C36 H21 C H sing 1.09 N N
63 C37 H22 C H sing 1.09 N N
64 C37 H23 C H sing 1.09 N N
65 C37 H24 C H sing 1.09 N N



0VF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VF 4fyo Open in New Window Bound ligand 1 1