Chemical Components in the PDB

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88Z : Summary

Code

88Z

One-letter code

X

Molecule name

N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Formula

C34 H34 F2 N4 O6

Formal charge

0

Molecular weight

632.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
Canonical SMILES CACTVS 3.352 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

IUPAC InChI

InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

IUPAC InChI key

CXQHYVUVSFXTMY-UHFFFAOYSA-N
88Z

wwPDB Information

Atom count

80 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



88Z : Atoms of Molecule

Total Number of Atoms: 80
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 4.209 -0.317 1.702
2 C2 C C2 N Y N 0 5.073 0.002 0.644
3 C3 C C3 N Y N 0 4.597 0.16 -0.626
4 C4 C C4 N Y N 0 3.225 0.001 -0.882
5 C5 C C5 N Y N 0 2.355 -0.322 0.189
6 C6 C C6 N Y N 0 2.871 -0.477 1.484
7 N7 N N7 N Y N 0 2.734 0.151 -2.118
8 C8 C C8 N Y N 0 1.455 0.007 -2.373
9 C9 C C9 N Y N 0 0.54 -0.309 -1.377
10 C10 C C10 N Y N 0 0.976 -0.48 -0.075
11 O11 O O11 N N N 0 4.71 -0.474 2.956
12 C12 C C12 N N N 0 3.781 -0.804 3.99
13 O13 O O13 N N N 0 6.401 0.156 0.886
14 O14 O O14 N N N 0 0.106 -0.789 0.918
15 C15 C C15 N Y N 0 -1.22 -0.827 0.617
16 C16 C C16 N Y N 0 -2.038 0.24 0.954
17 C17 C C17 N Y N 0 -3.385 0.203 0.648
18 C18 C C18 N Y N 0 -3.92 -0.904 0.004
19 C19 C C19 N Y N 0 -3.101 -1.974 -0.335
20 C20 C C20 N Y N 0 -1.753 -1.933 -0.034
21 F21 F F21 N N N 0 -0.955 -2.971 -0.367
22 N22 N N22 N N N 0 -5.286 -0.942 -0.305
23 C23 C C23 N N N 0 7.23 0.481 -0.231
24 C24 C C24 N N N 0 8.682 0.614 0.233
25 C25 C C25 N N N 0 9.57 0.961 -0.963
26 N26 N N26 N N N 0 10.964 1.089 -0.517
27 C27 C C27 N N N 0 11.493 -0.205 -0.062
28 C28 C C28 N N N 0 12.924 -0.015 0.448
29 O29 O O29 N N N 0 13.722 0.56 -0.59
30 C30 C C30 N N N 0 13.236 1.822 -1.057
31 C31 C C31 N N N 0 11.809 1.651 -1.582
32 C32 C C32 N N N 0 -5.949 -2.115 -0.282
33 C33 C C33 N N N 0 -7.432 -2.148 -0.552
34 C34 C C34 N N N 0 -8.179 -0.879 -0.23
35 N35 N N35 N N N 0 -7.773 0.294 -0.754
36 O36 O O36 N N N 0 -5.354 -3.145 -0.043
37 O37 O O37 N N N 0 -9.146 -0.914 0.501
38 C38 C C38 N Y N 0 -8.415 1.483 -0.39
39 C39 C C39 N Y N 0 -8.722 2.432 -1.357
40 C40 C C40 N Y N 0 -9.356 3.605 -0.995
41 C41 C C41 N Y N 0 -9.686 3.835 0.33
42 C42 C C42 N Y N 0 -9.381 2.89 1.295
43 C43 C C43 N Y N 0 -8.752 1.714 0.937
44 F44 F F44 N N N 0 -10.306 4.982 0.681
45 C45 C C45 N N N 0 -8.161 -3.474 -0.329
46 C46 C C46 N N N 0 -7.913 -2.967 -1.751
47 H3 H H3 N N N 0 5.273 0.406 -1.431
48 H6 H H6 N N N 0 2.214 -0.728 2.304
49 H8 H H8 N N N 0 1.104 0.138 -3.386
50 H9 H H9 N N N 0 -0.507 -0.421 -1.618
51 H12 H H12 N N N 0 4.31 -0.9 4.938
52 H12A H H12A N N N 0 3.032 -0.017 4.07
53 H12B H H12B N N N 0 3.291 -1.748 3.75
54 H16 H H16 N N N 0 -1.622 1.102 1.455
55 H17 H H17 N N N 0 -4.021 1.035 0.911
56 H19 H H19 N N N 0 -3.517 -2.835 -0.836
57 HN22 H HN22 N N N 0 -5.754 -0.125 -0.535
58 H23 H H23 N N N 0 7.159 -0.309 -0.979
59 H23A H H23A N N N 0 6.9 1.424 -0.667
60 H24 H H24 N N N 0 8.754 1.404 0.98
61 H24A H H24A N N N 0 9.012 -0.329 0.669
62 H25 H H25 N N N 0 9.499 0.171 -1.711
63 H25A H H25A N N N 0 9.241 1.904 -1.399
64 H27 H H27 N N N 0 10.867 -0.591 0.743
65 H27A H H27A N N N 0 11.492 -0.911 -0.893
66 H28 H H28 N N N 0 12.917 0.648 1.312
67 H28A H H28A N N N 0 13.339 -0.982 0.733
68 H30 H H30 N N N 0 13.238 2.539 -0.236
69 H30A H H30A N N N 0 13.878 2.185 -1.859
70 H31 H H31 N N N 0 11.814 0.975 -2.437
71 H31A H H31A N N N 0 11.414 2.621 -1.886
72 HN35 H HN35 N N N 0 -7.035 0.314 -1.384
73 H39 H H39 N N N 0 -8.464 2.253 -2.39
74 H40 H H40 N N N 0 -9.594 4.343 -1.747
75 H42 H H42 N N N 0 -9.639 3.071 2.328
76 H43 H H43 N N N 0 -8.514 0.977 1.691
77 H46A H H46A N N N 0 -7.158 -3.483 -2.344
78 H45 H H45 N N N 0 -7.569 -4.323 0.014
79 H45A H H45A N N N 0 -9.182 -3.429 0.051
80 H46 H H46 N N N 0 -8.771 -2.589 -2.307



88Z : Chemical Bonds

Total Number of Bonds: 85
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C doub 1.4 N Y
2 C1 C6 C C sing 1.37 N Y
3 C1 O11 C O sing 1.36 N N
4 C3 C2 C C sing 1.37 N Y
5 O13 C2 O C sing 1.36 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 H3 C H sing 1.08 N N
8 N7 C4 N C sing 1.34 N Y
9 C4 C5 C C sing 1.42 N Y
10 C5 C10 C C sing 1.41 N Y
11 C5 C6 C C doub 1.4 N Y
12 C6 H6 C H sing 1.08 N N
13 C8 N7 C N doub 1.31 N Y
14 C8 C9 C C sing 1.39 N Y
15 C8 H8 C H sing 1.08 N N
16 C9 C10 C C doub 1.38 N Y
17 C9 H9 C H sing 1.08 N N
18 C10 O14 C O sing 1.36 N N
19 O11 C12 O C sing 1.43 N N
20 C12 H12 C H sing 1.09 N N
21 C12 H12A C H sing 1.09 N N
22 C12 H12B C H sing 1.09 N N
23 O13 C23 O C sing 1.43 N N
24 C15 O14 C O sing 1.36 N N
25 C16 C15 C C doub 1.39 N Y
26 C15 C20 C C sing 1.39 N Y
27 C17 C16 C C sing 1.38 N Y
28 C16 H16 C H sing 1.08 N N
29 C17 C18 C C doub 1.39 N Y
30 C17 H17 C H sing 1.08 N N
31 N22 C18 N C sing 1.4 N N
32 C18 C19 C C sing 1.39 N Y
33 C19 C20 C C doub 1.38 N Y
34 C19 H19 C H sing 1.08 N N
35 C20 F21 C F sing 1.35 N N
36 N22 C32 N C sing 1.35 N N
37 N22 HN22 N H sing 0.97 N N
38 C23 C24 C C sing 1.53 N N
39 C23 H23 C H sing 1.09 N N
40 C23 H23A C H sing 1.09 N N
41 C25 C24 C C sing 1.53 N N
42 C24 H24 C H sing 1.09 N N
43 C24 H24A C H sing 1.09 N N
44 N26 C25 N C sing 1.47 N N
45 C25 H25 C H sing 1.09 N N
46 C25 H25A C H sing 1.09 N N
47 C27 N26 C N sing 1.47 N N
48 N26 C31 N C sing 1.47 N N
49 C28 C27 C C sing 1.53 N N
50 C27 H27 C H sing 1.09 N N
51 C27 H27A C H sing 1.09 N N
52 C28 O29 C O sing 1.43 N N
53 C28 H28 C H sing 1.09 N N
54 C28 H28A C H sing 1.09 N N
55 O29 C30 O C sing 1.43 N N
56 C30 C31 C C sing 1.53 N N
57 C30 H30 C H sing 1.09 N N
58 C30 H30A C H sing 1.09 N N
59 C31 H31 C H sing 1.09 N N
60 C31 H31A C H sing 1.09 N N
61 C33 C32 C C sing 1.51 N N
62 C32 O36 C O doub 1.21 N N
63 C34 C33 C C sing 1.51 N N
64 C33 C45 C C sing 1.53 N N
65 C33 C46 C C sing 1.53 N N
66 N35 C34 N C sing 1.35 N N
67 O37 C34 O C doub 1.21 N N
68 C38 N35 C N sing 1.4 N N
69 N35 HN35 N H sing 0.97 N N
70 C43 C38 C C doub 1.39 N Y
71 C39 C38 C C sing 1.39 N Y
72 C40 C39 C C doub 1.38 N Y
73 C39 H39 C H sing 1.08 N N
74 C41 C40 C C sing 1.38 N Y
75 C40 H40 C H sing 1.08 N N
76 F44 C41 F C sing 1.35 N N
77 C41 C42 C C doub 1.38 N Y
78 C42 C43 C C sing 1.38 N Y
79 C42 H42 C H sing 1.08 N N
80 C43 H43 C H sing 1.08 N N
81 C45 C46 C C sing 1.53 N N
82 C45 H45 C H sing 1.09 N N
83 C45 H45A C H sing 1.09 N N
84 C46 H46 C H sing 1.09 N N
85 C46 H46A C H sing 1.09 N N



88Z : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
88Z 3lq8 Open in New Window Bound ligand 1 1
88Z 5ia4 Open in New Window Bound ligand 1 1
88Z 6i2y Open in New Window Bound ligand 2 1
88Z 6sd9 Open in New Window Bound ligand 1 1
88Z 6sdc Open in New Window Bound ligand 1 1