Chemical Components in the PDB

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BYU : Summary

Code

BYU

One-letter code

X

Molecule name

N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide

Formula

C27 H24 Cl2 N6 O3

Formal charge

0

Molecular weight

551.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

IUPAC InChI

InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)

IUPAC InChI key

ZQYUWUUBHKOFPC-UHFFFAOYSA-N
BYU

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-29

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



BYU : Atoms of Molecule

Total Number of Atoms: 62
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 -0.835 -0.522 0.374
2 C5 C C2 N Y N 0 -2.21 -0.606 0.585
3 C6 C C3 N Y N 0 -2.818 -1.855 0.477
4 N1 N N1 N Y N 0 -2.068 -2.915 0.179
5 N3 N N2 N Y N 0 -0.157 -1.633 0.079
6 CAX C C4 N N N 0 -4.918 4.179 1.947
7 CAW C C5 N N N 0 -4.571 2.897 1.879
8 CAV C C6 N N N 0 -5.261 1.997 0.942
9 OAY O O1 N N N 0 -6.209 2.402 0.297
10 NAU N N3 N N N 0 -4.843 0.724 0.8
11 CAN C C7 N Y N 0 -5.416 -0.095 -0.181
12 CAO C C8 N Y N 0 -6.31 0.439 -1.098
13 CAP C C9 N Y N 0 -6.873 -0.371 -2.066
14 CAQ C C10 N Y N 0 -6.549 -1.714 -2.124
15 CAR C C11 N Y N 0 -5.659 -2.255 -1.215
16 CAT C C12 N N N 0 -5.309 -3.719 -1.283
17 CAM C C13 N Y N 0 -5.084 -1.448 -0.244
18 NAS N N4 N N N 0 -4.183 -1.993 0.678
19 C2 C C14 N Y N 0 -0.77 -2.794 -0.013
20 CAD C C15 N Y N 0 -0.138 0.782 0.469
21 CAE C C16 N Y N 0 -0.86 1.961 0.661
22 CAF C C17 N Y N 0 -0.162 3.155 0.744
23 CAA C C18 N Y N 0 1.216 3.145 0.636
24 NAB N N5 N Y N 0 1.879 2.019 0.455
25 CAC C C19 N Y N 0 1.26 0.852 0.375
26 NBF N N6 N N N 0 1.997 -0.307 0.185
27 CBE C C20 N Y N 0 3.379 -0.232 -0.021
28 CAZ C C21 N Y N 0 4.243 -0.953 0.792
29 CLH CL CL1 N N N 0 3.61 -1.95 2.065
30 CBD C C22 N Y N 0 3.887 0.56 -1.043
31 CLG CL CL2 N N N 0 2.808 1.457 -2.065
32 CBC C C23 N Y N 0 5.257 0.634 -1.246
33 OBK O O2 N N N 0 5.754 1.409 -2.246
34 CBL C C24 N N N 0 7.175 1.439 -2.398
35 CBB C C25 N Y N 0 6.119 -0.082 -0.43
36 CBA C C26 N Y N 0 5.613 -0.878 0.587
37 OBI O O3 N N N 0 6.459 -1.579 1.387
38 CBJ C C27 N N N 0 7.858 -1.449 1.123
39 H1 H H1 N N N 0 -2.789 0.273 0.825
40 H2 H H2 N N N 0 -4.358 4.857 2.575
41 H3 H H3 N N N 0 -5.759 4.542 1.375
42 H5 H H5 N N N 0 -3.782 2.516 2.511
43 H7 H H7 N N N 0 -4.147 0.374 1.377
44 H8 H H8 N N N 0 -6.565 1.487 -1.055
45 H9 H H9 N N N 0 -7.569 0.046 -2.779
46 H10 H H10 N N N 0 -6.992 -2.343 -2.882
47 H11 H H11 N N N 0 -5.034 -3.98 -2.305
48 H12 H H12 N N N 0 -4.47 -3.923 -0.617
49 H13 H H13 N N N 0 -6.17 -4.313 -0.975
50 H14 H H14 N N N 0 -4.513 -2.468 1.457
51 H15 H H15 N N N 0 -0.192 -3.674 -0.254
52 H16 H H16 N N N 0 -1.937 1.943 0.742
53 H17 H H17 N N N 0 -0.69 4.085 0.891
54 H18 H H18 N N N 0 1.76 4.076 0.701
55 H19 H H19 N N N 0 1.555 -1.171 0.194
56 H20 H H20 N N N 0 7.631 1.814 -1.482
57 H21 H H21 N N N 0 7.54 0.431 -2.599
58 H22 H H22 N N N 0 7.438 2.093 -3.23
59 H23 H H23 N N N 0 7.186 -0.023 -0.589
60 H24 H H24 N N N 0 8.152 -0.404 1.229
61 H25 H H25 N N N 0 8.419 -2.058 1.831
62 H26 H H26 N N N 0 8.069 -1.784 0.108



BYU : 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 CBL OBK C O sing 1.43 N N
2 OBK CBC O C sing 1.36 N N
3 CBB CBC C C doub 1.39 N Y
4 CBB CBA C C sing 1.39 N Y
5 CBJ OBI C O sing 1.43 N N
6 CBC CBD C C sing 1.39 N Y
7 CBA OBI C O sing 1.36 N N
8 CBA CAZ C C doub 1.39 N Y
9 CBD CLG C CL sing 1.74 N N
10 CBD CBE C C doub 1.39 N Y
11 CAZ CBE C C sing 1.39 N Y
12 CAZ CLH C CL sing 1.74 N N
13 CBE NBF C N sing 1.4 N N
14 NAB CAA N C doub 1.32 N Y
15 NAB CAC N C sing 1.32 N Y
16 CAA CAF C C sing 1.38 N Y
17 NBF CAC N C sing 1.39 N N
18 CAC CAD C C doub 1.4 N Y
19 CAF CAE C C doub 1.39 N Y
20 CAD CAE C C sing 1.4 N Y
21 CAD C4 C C sing 1.48 N N
22 N3 C4 N C doub 1.33 N Y
23 N3 C2 N C sing 1.32 N Y
24 C4 C5 C C sing 1.39 N Y
25 C2 N1 C N doub 1.32 N Y
26 CAT CAR C C sing 1.51 N N
27 C5 C6 C C doub 1.39 N Y
28 N1 C6 N C sing 1.33 N Y
29 C6 NAS C N sing 1.39 N N
30 CAR CAQ C C doub 1.38 N Y
31 CAR CAM C C sing 1.39 N Y
32 NAS CAM N C sing 1.4 N N
33 CAQ CAP C C sing 1.38 N Y
34 CAM CAN C C doub 1.39 N Y
35 CAP CAO C C doub 1.38 N Y
36 CAN CAO C C sing 1.39 N Y
37 CAN NAU C N sing 1.4 N N
38 NAU CAV N C sing 1.35 N N
39 CAX CAW C C doub 1.33 N N
40 CAV OAY C O doub 1.22 N N
41 CAV CAW C C sing 1.47 N N
42 C5 H1 C H sing 1.08 N N
43 CAX H2 C H sing 1.08 N N
44 CAX H3 C H sing 1.08 N N
45 CAW H5 C H sing 1.08 N N
46 NAU H7 N H sing 0.97 N N
47 CAO H8 C H sing 1.08 N N
48 CAP H9 C H sing 1.08 N N
49 CAQ H10 C H sing 1.08 N N
50 CAT H11 C H sing 1.09 N N
51 CAT H12 C H sing 1.09 N N
52 CAT H13 C H sing 1.09 N N
53 NAS H14 N H sing 0.97 N N
54 C2 H15 C H sing 1.08 N N
55 CAE H16 C H sing 1.08 N N
56 CAF H17 C H sing 1.08 N N
57 CAA H18 C H sing 1.08 N N
58 NBF H19 N H sing 0.97 N N
59 CBL H20 C H sing 1.09 N N
60 CBL H21 C H sing 1.09 N N
61 CBL H22 C H sing 1.09 N N
62 CBB H23 C H sing 1.08 N N
63 CBJ H24 C H sing 1.09 N N
64 CBJ H25 C H sing 1.09 N N
65 CBJ H26 C H sing 1.09 N N



BYU : Used in PDB Entries

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