Chemical Components in the PDB

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79Q : Summary

Code

79Q

One-letter code

X

Molecule name

3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide

Formula

C35 H33 F N4 O4

Formal charge

0

Molecular weight

592.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6
Canonical SMILES CACTVS 3.385 Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6

IUPAC InChI

InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)

IUPAC InChI key

JWZSSEWMVYKYKW-UHFFFAOYSA-N
79Q

wwPDB Information

Atom count

77 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-19

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned



79Q : Atoms of Molecule

Total Number of Atoms: 77
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAY C C1 N N N 0 11.61 -1.703 0.665
2 CAT C C2 N N N 0 12.709 -2.479 -0.066
3 OBD O O1 N N N 0 12.244 -3.801 -0.35
4 CAU C C3 N N N 0 11.058 -3.835 -1.149
5 CAZ C C4 N N N 0 9.943 -3.073 -0.429
6 NBR N N1 N N N 0 10.391 -1.7 -0.156
7 CAX C C5 N N N 0 9.327 -0.916 0.485
8 CAS C C6 N N N 0 8.171 -0.725 -0.499
9 NBA N N2 N N N 0 7.11 0.057 0.14
10 CBE C C7 N N N 0 5.985 0.351 -0.542
11 OAA O O2 N N N 0 5.851 -0.033 -1.687
12 CBL C C8 N Y N 0 4.914 1.14 0.103
13 CAR C C9 N Y N 0 3.748 1.446 -0.6
14 CBQ C C10 N Y N 0 2.757 2.191 0.034
15 CBG C C11 N N N 0 1.512 2.562 -0.665
16 OAC O O3 N N N 0 1.573 3.268 -1.654
17 CAM C C12 N Y N 0 5.062 1.578 1.422
18 CAN C C13 N Y N 0 4.065 2.312 2.033
19 CBM C C14 N Y N 0 2.908 2.619 1.334
20 CAV C C15 N N N 0 1.816 3.401 1.998
21 CAW C C16 N N N 0 0.605 2.572 2.329
22 CBN C C17 N Y N 0 -0.18 2.083 1.139
23 CAP C C18 N Y N 0 -1.427 1.575 1.459
24 CBP C C19 N Y N 0 0.2 2.098 -0.194
25 CAO C C20 N Y N 0 -0.69 1.644 -1.189
26 CAK C C21 N Y N 0 -1.919 1.16 -0.86
27 CBH C C22 N Y N 0 -2.295 1.114 0.482
28 NBC N N3 N N N 0 -3.538 0.606 0.839
29 CBI C C23 N Y N 0 -4.64 0.8 0.0
30 CAQ C C24 N Y N 0 -5.708 -0.085 0.042
31 CAJ C C25 N Y N 0 -4.668 1.881 -0.872
32 CAL C C26 N Y N 0 -5.756 2.074 -1.701
33 CBJ C C27 N Y N 0 -6.82 1.191 -1.667
34 FAD F F1 N N N 0 -7.883 1.382 -2.479
35 CBO C C28 N Y N 0 -6.799 0.109 -0.792
36 CBK C C30 N Y N 0 -9.438 -2.216 0.474
37 NBB N N4 N N N 0 -7.879 -0.781 -0.753
38 CBF C C29 N N N 0 -8.242 -1.349 0.414
39 OAB O O4 N N N 0 -7.586 -1.148 1.418
40 CAH C C31 N Y N 0 -9.817 -2.805 1.681
41 CAF C C32 N Y N 0 -10.934 -3.613 1.73
42 CAE C C33 N Y N 0 -11.679 -3.839 0.586
43 CAG C C34 N Y N 0 -11.308 -3.258 -0.614
44 CAI C C35 N Y N 0 -10.197 -2.444 -0.675
45 H1 H H1 N N N 0 11.403 -2.181 1.623
46 H2 H H2 N N N 0 11.939 -0.678 0.834
47 H3 H H3 N N N 0 12.955 -1.971 -0.999
48 H4 H H4 N N N 0 13.597 -2.533 0.564
49 H5 H H5 N N N 0 11.255 -3.366 -2.113
50 H6 H H6 N N N 0 10.752 -4.87 -1.302
51 H7 H H7 N N N 0 9.054 -3.047 -1.059
52 H8 H H8 N N N 0 9.708 -3.572 0.511
53 H10 H H10 N N N 0 8.969 -1.444 1.368
54 H11 H H11 N N N 0 9.719 0.058 0.777
55 H12 H H12 N N N 0 8.529 -0.197 -1.383
56 H13 H H13 N N N 0 7.779 -1.699 -0.792
57 H14 H H14 N N N 0 7.216 0.363 1.054
58 H17 H H17 N N N 0 4.186 2.646 3.053
59 H15 H H15 N N N 0 3.616 1.111 -1.618
60 H16 H H16 N N N 0 5.963 1.34 1.967
61 H18 H H18 N N N 0 2.206 3.834 2.919
62 H19 H H19 N N N 0 1.514 4.212 1.335
63 H23 H H23 N N N 0 -0.392 1.681 -2.226
64 H20 H H20 N N N 0 0.93 1.705 2.905
65 H21 H H21 N N N 0 -0.059 3.168 2.954
66 H22 H H22 N N N 0 -1.73 1.536 2.494
67 H24 H H24 N N N 0 -2.594 0.816 -1.629
68 H25 H H25 N N N 0 -3.641 0.118 1.671
69 H26 H H26 N N N 0 -5.689 -0.924 0.721
70 H27 H H27 N N N 0 -3.839 2.572 -0.901
71 H28 H H28 N N N 0 -5.777 2.916 -2.377
72 H29 H H29 N N N 0 -8.365 -0.989 -1.566
73 H30 H H30 N N N 0 -9.236 -2.63 2.575
74 H31 H H31 N N N 0 -11.228 -4.069 2.664
75 H32 H H32 N N N 0 -12.552 -4.472 0.63
76 H33 H H33 N N N 0 -11.894 -3.439 -1.503
77 H34 H H34 N N N 0 -9.911 -1.987 -1.611



79Q : 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 CAT OBD C O sing 1.43 N N
2 CAT CAY C C sing 1.53 N N
3 OBD CAU O C sing 1.43 N N
4 CAU CAZ C C sing 1.53 N N
5 CAY NBR C N sing 1.47 N N
6 CAZ NBR C N sing 1.47 N N
7 NBR CAX N C sing 1.47 N N
8 OAA CBE O C doub 1.22 N N
9 CBE NBA C N sing 1.35 N N
10 CBE CBL C C sing 1.48 N N
11 NBA CAS N C sing 1.46 N N
12 CAX CAS C C sing 1.53 N N
13 OAC CBG O C doub 1.22 N N
14 CBL CAR C C doub 1.4 N Y
15 CBL CAM C C sing 1.4 N Y
16 CAR CBQ C C sing 1.39 N Y
17 CAM CAN C C doub 1.38 N Y
18 CBG CBQ C C sing 1.48 N N
19 CBG CBP C C sing 1.47 N N
20 CBQ CBM C C doub 1.38 N Y
21 CAN CBM C C sing 1.39 N Y
22 CBM CAV C C sing 1.5 N N
23 CAO CBP C C doub 1.41 N Y
24 CAO CAK C C sing 1.36 N Y
25 CBP CBN C C sing 1.39 N Y
26 CAV CAW C C sing 1.5 N N
27 CAK CBH C C doub 1.39 N Y
28 CBN CAW C C sing 1.51 N N
29 CBN CAP C C doub 1.38 N Y
30 CBH CAP C C sing 1.39 N Y
31 CBH NBC C N sing 1.39 N N
32 CAJ CAL C C doub 1.38 N Y
33 CAJ CBI C C sing 1.39 N Y
34 NBC CBI N C sing 1.4 N N
35 CAL CBJ C C sing 1.38 N Y
36 CBI CAQ C C doub 1.39 N Y
37 CBJ FAD C F sing 1.35 N N
38 CBJ CBO C C doub 1.39 N Y
39 CAQ CBO C C sing 1.39 N Y
40 CBO NBB C N sing 1.4 N N
41 OAB CBF O C doub 1.22 N N
42 CBF NBB C N sing 1.35 N N
43 CBF CBK C C sing 1.48 N N
44 CAI CBK C C doub 1.4 N Y
45 CAI CAG C C sing 1.38 N Y
46 CBK CAH C C sing 1.4 N Y
47 CAG CAE C C doub 1.38 N Y
48 CAH CAF C C doub 1.38 N Y
49 CAE CAF C C sing 1.38 N Y
50 CAY H1 C H sing 1.09 N N
51 CAY H2 C H sing 1.09 N N
52 CAT H3 C H sing 1.09 N N
53 CAT H4 C H sing 1.09 N N
54 CAU H5 C H sing 1.09 N N
55 CAU H6 C H sing 1.09 N N
56 CAZ H7 C H sing 1.09 N N
57 CAZ H8 C H sing 1.09 N N
58 CAX H10 C H sing 1.09 N N
59 CAX H11 C H sing 1.09 N N
60 CAS H12 C H sing 1.09 N N
61 CAS H13 C H sing 1.09 N N
62 NBA H14 N H sing 0.97 N N
63 CAR H15 C H sing 1.08 N N
64 CAM H16 C H sing 1.08 N N
65 CAN H17 C H sing 1.08 N N
66 CAV H18 C H sing 1.09 N N
67 CAV H19 C H sing 1.09 N N
68 CAW H20 C H sing 1.09 N N
69 CAW H21 C H sing 1.09 N N
70 CAP H22 C H sing 1.08 N N
71 CAO H23 C H sing 1.08 N N
72 CAK H24 C H sing 1.08 N N
73 NBC H25 N H sing 0.97 N N
74 CAQ H26 C H sing 1.08 N N
75 CAJ H27 C H sing 1.08 N N
76 CAL H28 C H sing 1.08 N N
77 NBB H29 N H sing 0.97 N N
78 CAH H30 C H sing 1.08 N N
79 CAF H31 C H sing 1.08 N N
80 CAE H32 C H sing 1.08 N N
81 CAG H33 C H sing 1.08 N N
82 CAI H34 C H sing 1.08 N N



79Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
79Q 5tco Open in New Window Bound ligand 1 1