Chemical Components in the PDB

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BX7 : Summary

Code

BX7

One-letter code

X

Molecule name

N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-[[5-iodanyl-4-[3-(thiophen-2-ylcarbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

Formula

C23 H26 I N7 O2 S

Formal charge

0

Molecular weight

591.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4
SMILES CACTVS 3.370 Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I
Canonical SMILES CACTVS 3.370 Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I

IUPAC InChI

InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)

IUPAC InChI key

VAVXGGRQQJZYBL-UHFFFAOYSA-N
BX7

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-14

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned



BX7 : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 I01 I I01 N N N 0 1.65 4.272 0.678
2 S02 S S02 N Y N 0 8.832 -2.06 0.35
3 O03 O O03 N N N 0 -5.831 -2.044 0.92
4 O04 O O04 N N N 0 5.635 -4.14 -0.751
5 N05 N N05 N N N 0 -7.89 -2.857 0.739
6 N06 N N06 N N N 0 -7.138 -1.11 -0.614
7 N07 N N07 N N N 0 1.957 1.144 -0.064
8 N08 N N08 N N N 0 -2.487 0.077 -1.13
9 N09 N N09 N N N 0 5.708 -1.991 -0.191
10 N10 N N10 N Y N 0 -0.287 0.651 -0.591
11 N11 N N11 N Y N 0 -1.949 2.256 -0.479
12 C12 C C12 N N N 0 -9.127 -4.631 1.839
13 C13 C C13 N N N 0 -9.723 -4.369 0.431
14 C14 C C14 N N N 0 -9.241 -2.923 0.154
15 C15 C C15 N N N 0 -7.781 -3.879 1.791
16 C16 C C16 N N N 0 -6.913 -2.005 0.368
17 C17 C C17 N Y N 0 -6.155 -0.169 -0.941
18 C18 C C18 N Y N 0 -4.812 -0.515 -0.873
19 C19 C C19 N N N 0 3.856 -0.396 -0.116
20 C20 C C20 N Y N 0 -6.522 1.11 -1.34
21 C21 C C21 N N N 0 2.351 -0.238 -0.345
22 C22 C C22 N Y N 0 -3.841 0.421 -1.198
23 C23 C C23 N N N 0 4.268 -1.84 -0.41
24 C24 C C24 N Y N 0 -5.552 2.039 -1.664
25 C25 C C25 N Y N 0 -4.214 1.7 -1.591
26 C26 C C26 N Y N 0 0.633 1.529 -0.203
27 C27 C C27 N Y N 0 -1.553 1.016 -0.724
28 C28 C C28 N Y N 0 0.245 2.844 0.063
29 C29 C C29 N N N 0 6.299 -3.186 -0.389
30 C30 C C30 N Y N 0 -1.086 3.182 -0.089
31 C31 C C31 N Y N 0 7.74 -3.337 -0.17
32 C32 C C32 N Y N 0 8.451 -4.492 -0.336
33 C33 C C33 N Y N 0 9.79 -4.351 -0.061
34 C34 C C34 N Y N 0 10.166 -3.124 0.318
35 H1 H H1 N N N 0 -7.98 -1.118 -1.094
36 H2 H H2 N N N 0 2.622 1.79 0.219
37 H3 H H3 N N N 0 -2.202 -0.82 -1.368
38 H4 H H4 N N N 0 6.238 -1.23 0.097
39 H5 H H5 N N N 0 -9.773 -4.218 2.614
40 H6 H H6 N N N 0 -8.97 -5.698 1.999
41 H7 H H7 N N N 0 -9.314 -5.064 -0.303
42 H8 H H8 N N N 0 -10.811 -4.422 0.45
43 H9 H H9 N N N 0 -9.9 -2.204 0.639
44 H10 H H10 N N N 0 -9.199 -2.736 -0.919
45 H11 H H11 N N N 0 -6.976 -4.574 1.551
46 H12 H H12 N N N 0 -7.588 -3.402 2.752
47 H13 H H13 N N N 0 -4.525 -1.51 -0.567
48 H14 H H14 N N N 0 4.397 0.278 -0.78
49 H15 H H15 N N N 0 4.093 -0.154 0.92
50 H16 H H16 N N N 0 -7.566 1.378 -1.397
51 H17 H H17 N N N 0 1.81 -0.913 0.318
52 H18 H H18 N N N 0 2.114 -0.48 -1.381
53 H19 H H19 N N N 0 4.031 -2.082 -1.446
54 H20 H H20 N N N 0 3.727 -2.514 0.254
55 H21 H H21 N N N 0 -5.84 3.033 -1.974
56 H22 H H22 N N N 0 -3.459 2.429 -1.844
57 H23 H H23 N N N 0 -1.419 4.191 0.108
58 H24 H H24 N N N 0 8.004 -5.423 -0.653
59 H25 H H25 N N N 0 10.488 -5.171 -0.145
60 H26 H H26 N N N 0 11.178 -2.844 0.569



BX7 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C34 C33 C C doub 1.34 N Y
2 C34 S02 C S sing 1.71 N Y
3 C33 C32 C C sing 1.37 N Y
4 S02 C31 S C sing 1.76 N Y
5 C32 C31 C C doub 1.37 N Y
6 C31 C29 C C sing 1.47 N N
7 C29 O04 C O doub 1.22 N N
8 C29 N09 C N sing 1.35 N N
9 N09 C23 N C sing 1.46 N N
10 I01 C28 I C sing 2.1 N N
11 C23 C19 C C sing 1.53 N N
12 N07 C21 N C sing 1.46 N N
13 N07 C26 N C sing 1.39 N N
14 C21 C19 C C sing 1.53 N N
15 C28 C26 C C doub 1.4 N Y
16 C28 C30 C C sing 1.38 N Y
17 C26 N10 C N sing 1.33 N Y
18 C30 N11 C N doub 1.32 N Y
19 N10 C27 N C doub 1.32 N Y
20 N11 C27 N C sing 1.32 N Y
21 C27 N08 C N sing 1.39 N N
22 C25 C24 C C doub 1.38 N Y
23 C25 C22 C C sing 1.39 N Y
24 C24 C20 C C sing 1.38 N Y
25 N08 C22 N C sing 1.4 N N
26 C22 C18 C C doub 1.39 N Y
27 C20 C17 C C doub 1.39 N Y
28 C18 C17 C C sing 1.39 N Y
29 C17 N06 C N sing 1.4 N N
30 O03 C16 O C doub 1.22 N N
31 N06 C16 N C sing 1.35 N N
32 C16 N05 C N sing 1.35 N N
33 N05 C15 N C sing 1.47 N N
34 N05 C14 N C sing 1.47 N N
35 C15 C12 C C sing 1.54 N N
36 C14 C13 C C sing 1.55 N N
37 C12 C13 C C sing 1.55 N N
38 N06 H1 N H sing 0.97 N N
39 N07 H2 N H sing 0.97 N N
40 N08 H3 N H sing 0.97 N N
41 N09 H4 N H sing 0.97 N N
42 C12 H5 C H sing 1.09 N N
43 C12 H6 C H sing 1.09 N N
44 C13 H7 C H sing 1.09 N N
45 C13 H8 C H sing 1.09 N N
46 C14 H9 C H sing 1.09 N N
47 C14 H10 C H sing 1.09 N N
48 C15 H11 C H sing 1.09 N N
49 C15 H12 C H sing 1.09 N N
50 C18 H13 C H sing 1.08 N N
51 C19 H14 C H sing 1.09 N N
52 C19 H15 C H sing 1.09 N N
53 C20 H16 C H sing 1.08 N N
54 C21 H17 C H sing 1.09 N N
55 C21 H18 C H sing 1.09 N N
56 C23 H19 C H sing 1.09 N N
57 C23 H20 C H sing 1.09 N N
58 C24 H21 C H sing 1.08 N N
59 C25 H22 C H sing 1.08 N N
60 C30 H23 C H sing 1.08 N N
61 C32 H24 C H sing 1.08 N N
62 C33 H25 C H sing 1.08 N N
63 C34 H26 C H sing 1.08 N N



BX7 : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
BX7 4eut Open in New Window Bound ligand 2 1
BX7 4euu Open in New Window Bound ligand 2 1
BX7 4im2 Open in New Window Bound ligand 1 1
BX7 4im3 Open in New Window Bound ligand 1 1
BX7 4iw0 Open in New Window Bound ligand 1 1
BX7 4iwp Open in New Window Bound ligand 1 1
BX7 4jl9 Open in New Window Bound ligand 1 1
BX7 6o8b Open in New Window Bound ligand 2 1
BX7 6o8c Open in New Window Bound ligand 2 1