Chemical Components in the PDB

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748 : Summary

Code

748

One-letter code

X

Molecule name

N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

Formula

C34 H34 N8 O2

Formal charge

0

Molecular weight

586.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5
Canonical SMILES CACTVS 3.385 CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5

IUPAC InChI

InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)

IUPAC InChI key

NWVOHJOHQOHBMB-UHFFFAOYSA-N
748

wwPDB Information

Atom count

78 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-23

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned



748 : Atoms of Molecule

Total Number of Atoms: 78
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 -7.313 1.25 -0.197
2 C5 C C2 N Y N 0 -6.334 1.809 -1.022
3 C6 C C3 N Y N 0 -5.112 1.168 -1.121
4 N1 N N1 N Y N 0 -4.908 0.054 -0.438
5 N3 N N2 N Y N 0 -7.038 0.126 0.461
6 C2 C C4 N Y N 0 -5.855 -0.455 0.337
7 CAA C C5 N N N 0 -5.608 -4.464 1.182
8 CAB C C6 N N N 0 7.753 4.837 1.059
9 CAC C C7 N N N 0 5.574 4.138 1.849
10 CAF C C8 N Y N 0 9.161 0.075 1.712
11 CAG C C9 N Y N 0 -10.835 1.993 0.879
12 CAH C C10 N Y N 0 9.492 -1.263 1.824
13 CAI C C11 N Y N 0 -11.045 3.158 0.164
14 CAK C C12 N Y N 0 8.24 0.468 0.757
15 CAL C C13 N Y N 0 -9.616 1.346 0.777
16 CAM C C14 N Y N 0 2.571 0.801 -0.686
17 CAN C C15 N Y N 0 3.394 -0.978 -2.072
18 CAO C C16 N Y N 0 -3.147 -4.348 0.749
19 CAQ C C17 N Y N 0 -1.987 -3.636 0.511
20 CAR C C18 N Y N 0 1.451 0.055 -0.381
21 CAS C C19 N Y N 0 2.276 -1.732 -1.779
22 CAT C C20 N Y N 0 8.071 -1.843 0.105
23 CAU C C21 N Y N 0 -8.927 3.079 -0.74
24 CAV C C22 N Y N 0 -3.223 -1.578 0.627
25 CAW C C23 N N N 0 6.638 2.952 0.026
26 CAX C C24 N N N 0 5.906 1.644 0.332
27 CAY C C25 N N N 0 4.756 1.111 -1.866
28 CBF C C26 N N N 0 0.1 -2.026 -0.604
29 CBG C C27 N N N 0 6.699 -0.151 -1.113
30 CBH C C28 N Y N 0 3.539 0.288 -1.532
31 CBI C C29 N Y N 0 -4.345 -3.684 0.922
32 CBJ C C30 N Y N 0 -2.022 -2.249 0.449
33 CBK C C31 N Y N 0 1.296 -1.22 -0.927
34 CBL C C32 N Y N 0 7.68 -0.515 -0.068
35 CBM C C33 N Y N 0 -8.638 1.902 -0.052
36 CBO C C34 N Y N 0 -4.388 -2.296 0.855
37 NAZ N N3 N Y N 0 8.944 -2.168 1.036
38 NBE N N6 N N N 0 -5.601 -1.624 1.035
39 NBA N N4 N Y N 0 -10.102 3.659 -0.611
40 NBD N N5 N N N 0 -0.845 -1.529 0.219
41 NBQ N N7 N N N 0 6.852 3.697 1.274
42 NBR N N8 N N N 0 5.813 0.839 -0.889
43 OAD O O1 N N N 0 -0.033 -3.136 -1.08
44 OAE O O2 N N N 0 6.692 -0.744 -2.174
45 H1 H H1 N N N 0 -6.527 2.72 -1.569
46 H2 H H2 N N N 0 -4.333 1.574 -1.75
47 H3 H H3 N N N 0 -5.737 -4.598 2.256
48 H4 H H4 N N N 0 -6.462 -3.919 0.778
49 H5 H H5 N N N 0 -5.538 -5.439 0.699
50 H6 H H6 N N N 0 7.894 5.371 1.998
51 H7 H H7 N N N 0 8.716 4.476 0.698
52 H8 H H8 N N N 0 7.318 5.51 0.32
53 H12 H H12 N N N 0 9.613 0.806 2.366
54 H9 H H9 N N N 0 5.092 4.841 1.169
55 H10 H H10 N N N 0 4.925 3.275 1.998
56 H11 H H11 N N N 0 5.755 4.626 2.807
57 H13 H H13 N N N 0 -11.613 1.595 1.514
58 H14 H H14 N N N 0 10.211 -1.572 2.568
59 H15 H H15 N N N 0 -11.995 3.665 0.241
60 H16 H H16 N N N 0 7.959 1.505 0.651
61 H17 H H17 N N N 0 -9.425 0.435 1.325
62 H18 H H18 N N N 0 2.69 1.79 -0.269
63 H19 H H19 N N N 0 4.153 -1.372 -2.731
64 H20 H H20 N N N 0 -3.117 -5.427 0.798
65 H21 H H21 N N N 0 -1.052 -4.159 0.374
66 H25 H H25 N N N 0 -8.18 3.52 -1.384
67 H22 H H22 N N N 0 0.697 0.456 0.279
68 H23 H H23 N N N 0 2.164 -2.72 -2.201
69 H24 H H24 N N N 0 7.648 -2.613 -0.524
70 H26 H H26 N N N 0 -3.251 -0.499 0.588
71 H27 H H27 N N N 0 7.601 2.731 -0.434
72 H28 H H28 N N N 0 6.038 3.553 -0.658
73 H29 H H29 N N N 0 6.457 1.089 1.092
74 H30 H H30 N N N 0 4.904 1.865 0.699
75 H31 H H31 N N N 0 5.108 0.85 -2.864
76 H32 H H32 N N N 0 4.497 2.17 -1.837
77 H33 H H33 N N N 0 -0.709 -0.672 0.652
78 H34 H H34 N N N 0 -6.264 -1.976 1.649



748 : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAG CAI C C doub 1.38 N Y
2 CAG CAL C C sing 1.38 N Y
3 CAI NBA C N sing 1.32 N Y
4 CAL CBM C C doub 1.4 N Y
5 NBA CAU N C doub 1.32 N Y
6 CBM CAU C C sing 1.39 N Y
7 CBM C4 C C sing 1.48 N N
8 C5 C4 C C doub 1.4 N Y
9 C5 C6 C C sing 1.38 N Y
10 C4 N3 C N sing 1.33 N Y
11 C6 N1 C N doub 1.32 N Y
12 N3 C2 N C doub 1.32 N Y
13 N1 C2 N C sing 1.33 N Y
14 C2 NBE C N sing 1.39 N N
15 NBE CBO N C sing 1.4 N N
16 CBO CAV C C doub 1.39 N Y
17 CBO CBI C C sing 1.39 N Y
18 CAA CBI C C sing 1.51 N N
19 CAV CBJ C C sing 1.39 N Y
20 CBI CAO C C doub 1.38 N Y
21 OAD CBF O C doub 1.22 N N
22 NAZ CAH N C doub 1.32 N Y
23 NAZ CAT N C sing 1.32 N Y
24 CBJ NBD C N sing 1.4 N N
25 CBJ CAQ C C doub 1.39 N Y
26 CBF NBD C N sing 1.35 N N
27 CBF CBK C C sing 1.48 N N
28 CAO CAQ C C sing 1.38 N Y
29 CAH CAF C C sing 1.38 N Y
30 CAT CBL C C doub 1.4 N Y
31 CBK CAS C C doub 1.4 N Y
32 CBK CAR C C sing 1.4 N Y
33 CAS CAN C C sing 1.38 N Y
34 CAF CAK C C doub 1.38 N Y
35 CBL CAK C C sing 1.4 N Y
36 CBL CBG C C sing 1.48 N N
37 CAR CAM C C doub 1.38 N Y
38 CAN CBH C C doub 1.38 N Y
39 OAE CBG O C doub 1.22 N N
40 CBG NBR C N sing 1.35 N N
41 CAM CBH C C sing 1.38 N Y
42 CBH CAY C C sing 1.51 N N
43 CAB NBQ C N sing 1.47 N N
44 NBQ CAC N C sing 1.47 N N
45 NBQ CAW N C sing 1.47 N N
46 NBR CAY N C sing 1.46 N N
47 NBR CAX N C sing 1.47 N N
48 CAW CAX C C sing 1.53 N N
49 C5 H1 C H sing 1.08 N N
50 C6 H2 C H sing 1.08 N N
51 CAA H3 C H sing 1.09 N N
52 CAA H4 C H sing 1.09 N N
53 CAA H5 C H sing 1.09 N N
54 CAB H6 C H sing 1.09 N N
55 CAB H7 C H sing 1.09 N N
56 CAB H8 C H sing 1.09 N N
57 CAC H9 C H sing 1.09 N N
58 CAC H10 C H sing 1.09 N N
59 CAC H11 C H sing 1.09 N N
60 CAF H12 C H sing 1.08 N N
61 CAG H13 C H sing 1.08 N N
62 CAH H14 C H sing 1.08 N N
63 CAI H15 C H sing 1.08 N N
64 CAK H16 C H sing 1.08 N N
65 CAL H17 C H sing 1.08 N N
66 CAM H18 C H sing 1.08 N N
67 CAN H19 C H sing 1.08 N N
68 CAO H20 C H sing 1.08 N N
69 CAQ H21 C H sing 1.08 N N
70 CAR H22 C H sing 1.08 N N
71 CAS H23 C H sing 1.08 N N
72 CAT H24 C H sing 1.08 N N
73 CAU H25 C H sing 1.08 N N
74 CAV H26 C H sing 1.08 N N
75 CAW H27 C H sing 1.09 N N
76 CAW H28 C H sing 1.09 N N
77 CAX H29 C H sing 1.09 N N
78 CAX H30 C H sing 1.09 N N
79 CAY H31 C H sing 1.09 N N
80 CAY H32 C H sing 1.09 N N
81 NBD H33 N H sing 0.97 N N
82 NBE H34 N H sing 0.97 N N



748 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
748 5grn Open in New Window Bound ligand 1 1