Chemical Components in the PDB

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CG5 : Summary

Code

CG5

One-letter code

X

Molecule name

(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

Formula

C35 H34 F N5 O5

Formal charge

0

Molecular weight

623.673 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@@H]6[C@H]([C@H](CN6C5)O)O)c7ccc(cc7)OC

IUPAC InChI

InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m1/s1

IUPAC InChI key

VRODZCFGQSWGFE-ZLWRCJDJSA-N
CG5

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

2017-11-25

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



CG5 : 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 N N 0 4.786 1.248 0.444
2 C02 C C2 N N N 0 4.661 2.781 -1.492
3 C03 C C3 S N N 0 4.195 4.244 -1.696
4 C05 C C4 R N N 0 3.348 4.573 -0.447
5 C07 C C5 R N N 0 3.328 3.252 0.375
6 C08 C C6 N N N 0 2.112 2.463 -0.126
7 C10 C C7 N Y N 0 3.505 0.461 0.347
8 C11 C C8 N Y N 0 3.335 -0.882 0.483
9 C12 C C9 N Y N 0 1.96 -1.149 0.328
10 C13 C C10 N Y N 0 1.34 0.049 0.098
11 C14 C C11 N N N 0 -0.097 0.25 -0.115
12 C17 C C12 N Y N 0 -1.936 1.681 -0.568
13 C19 C C13 N Y N 0 -3.676 2.949 -1.411
14 C20 C C14 N Y N 0 -4.616 2.144 -0.806
15 C21 C C15 N Y N 0 -4.189 1.048 -0.048
16 C22 C C16 N Y N 0 -2.817 0.819 0.068
17 C23 C C17 N Y N 0 -5.168 0.156 0.619
18 C24 C C18 N Y N 0 -6.015 0.445 1.652
19 C27 C C19 N Y N 0 -5.472 -1.257 0.326
20 C28 C C20 N Y N 0 -4.853 -2.115 -0.713
21 C29 C C21 N Y N 0 -4.53 -1.581 -1.959
22 C30 C C22 N Y N 0 -3.949 -2.381 -2.921
23 C31 C C23 N Y N 0 -3.687 -3.715 -2.649
24 C33 C C24 N Y N 0 -4.006 -4.25 -1.412
25 C34 C C25 N Y N 0 -4.587 -3.457 -0.444
26 C35 C C26 N N N 0 -6.148 1.766 2.365
27 C36 C C27 N N N 0 -7.58 2.284 2.216
28 C37 C C28 N N N 0 -5.826 1.579 3.849
29 C38 C C29 N Y N 0 4.402 -1.881 0.744
30 C39 C C30 N Y N 0 4.251 -2.81 1.772
31 C40 C C31 N Y N 0 5.243 -3.737 2.012
32 C41 C C32 N Y N 0 6.391 -3.746 1.232
33 C43 C C33 N N N 0 8.522 -4.613 0.631
34 C44 C C34 N Y N 0 6.544 -2.822 0.208
35 C45 C C35 N Y N 0 5.552 -1.896 -0.041
36 F32 F F1 N N N 0 -3.118 -4.495 -3.594
37 N01 N N1 N N N 0 4.587 2.599 -0.033
38 N09 N N2 N Y N 0 2.301 1.031 0.102
39 N16 N N3 N N N 0 -0.564 1.466 -0.462
40 N18 N N4 N Y N 0 -2.386 2.704 -1.281
41 N26 N N5 N Y N 0 -6.407 -1.592 1.181
42 O04 O O1 N N N 0 5.322 5.118 -1.776
43 O06 O O2 N N N 0 3.959 5.622 0.307
44 O15 O O3 N N N 0 -0.868 -0.682 0.021
45 O25 O O4 N Y N 0 -6.703 -0.674 1.908
46 O42 O O5 N N N 0 7.367 -4.661 1.472
47 H1 H H1 N N N 0 5.112 1.278 1.483
48 H11 H H2 N N N 0 5.552 0.763 -0.16
49 H021 H H3 N N N 0 3.99 2.089 -2.0
50 H022 H H4 N N N 0 5.685 2.65 -1.843
51 H031 H H5 N N N 0 3.588 4.326 -2.598
52 H051 H H6 N N N 0 2.336 4.855 -0.737
53 H071 H H7 N N N 0 3.291 3.435 1.449
54 H081 H H8 N N N 0 1.222 2.798 0.406
55 H082 H H9 N N N 0 1.982 2.643 -1.194
56 H121 H H10 N N N 0 1.485 -2.117 0.381
57 H191 H H11 N N N 0 -3.999 3.794 -2.002
58 H201 H H12 N N N 0 -5.67 2.353 -0.919
59 H221 H H13 N N N 0 -2.447 -0.017 0.644
60 H291 H H14 N N N 0 -4.735 -0.542 -2.172
61 H301 H H15 N N N 0 -3.698 -1.968 -3.887
62 H331 H H16 N N N 0 -3.801 -5.29 -1.205
63 H341 H H17 N N N 0 -4.832 -3.874 0.521
64 H351 H H18 N N N 0 -5.454 2.485 1.931
65 H363 H H19 N N N 0 -8.274 1.565 2.651
66 H362 H H20 N N N 0 -7.676 3.239 2.731
67 H361 H H21 N N N 0 -7.809 2.417 1.158
68 H372 H H22 N N N 0 -4.806 1.21 3.956
69 H373 H H23 N N N 0 -5.922 2.534 4.365
70 H371 H H24 N N N 0 -6.52 0.86 4.284
71 H391 H H25 N N N 0 3.358 -2.803 2.38
72 H401 H H26 N N N 0 5.127 -4.458 2.809
73 H432 H H27 N N N 0 8.223 -4.768 -0.405
74 H431 H H28 N N N 0 9.002 -3.639 0.728
75 H433 H H29 N N N 0 9.221 -5.394 0.929
76 H441 H H30 N N N 0 7.438 -2.831 -0.398
77 H451 H H31 N N N 0 5.67 -1.18 -0.841
78 H161 H H33 N N N 0 0.056 2.191 -0.637
79 H041 H H34 N N N 0 5.915 4.93 -2.516
80 H061 H H35 N N N 0 4.043 6.456 -0.175



CG5 : Chemical Bonds

Total Number of Bonds: 86
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F32 C31 F C sing 1.35 N N
2 C30 C31 C C doub 1.39 N Y
3 C30 C29 C C sing 1.38 N Y
4 C31 C33 C C sing 1.38 N Y
5 C29 C28 C C doub 1.39 N Y
6 C33 C34 C C doub 1.38 N Y
7 C28 C34 C C sing 1.39 N Y
8 C28 C27 C C sing 1.48 N N
9 N26 C27 N C doub 1.31 N Y
10 N26 O25 N O sing 1.21 N Y
11 C27 C23 C C sing 1.47 N Y
12 O25 C24 O C sing 1.34 N Y
13 C23 C24 C C doub 1.37 N Y
14 C23 C21 C C sing 1.48 N N
15 C20 C21 C C doub 1.4 N Y
16 C20 C19 C C sing 1.38 N Y
17 C24 C35 C C sing 1.51 N N
18 C21 C22 C C sing 1.4 N Y
19 C19 N18 C N doub 1.32 N Y
20 C36 C35 C C sing 1.53 N N
21 C35 C37 C C sing 1.53 N N
22 C22 C17 C C doub 1.39 N Y
23 N18 C17 N C sing 1.33 N Y
24 C17 N16 C N sing 1.39 N N
25 N16 C14 N C sing 1.35 N N
26 O15 C14 O C doub 1.22 N N
27 C14 C13 C C sing 1.47 N N
28 C13 C12 C C doub 1.37 N Y
29 C13 N09 C N sing 1.37 N Y
30 C12 C11 C C sing 1.41 N Y
31 N09 C08 N C sing 1.46 N N
32 N09 C10 N C sing 1.35 N Y
33 C08 C07 C C sing 1.53 N N
34 C11 C10 C C doub 1.36 N Y
35 C11 C38 C C sing 1.48 N N
36 O06 C05 O C sing 1.43 N N
37 C10 C1 C C sing 1.51 N N
38 C07 C05 C C sing 1.56 N N
39 C07 N01 C N sing 1.48 N N
40 C05 C03 C C sing 1.54 N N
41 C45 C38 C C doub 1.39 N Y
42 C45 C44 C C sing 1.38 N Y
43 C38 C39 C C sing 1.39 N Y
44 N01 C1 N C sing 1.45 N N
45 N01 C02 N C sing 1.47 N N
46 C44 C41 C C doub 1.39 N Y
47 C39 C40 C C doub 1.38 N Y
48 C03 O04 C O sing 1.43 N N
49 C03 C02 C C sing 1.55 N N
50 C41 C40 C C sing 1.39 N Y
51 C41 O42 C O sing 1.36 N N
52 O42 C43 O C sing 1.43 N N
53 C1 H1 C H sing 1.09 N N
54 C1 H11 C H sing 1.09 N N
55 C02 H021 C H sing 1.09 N N
56 C02 H022 C H sing 1.09 N N
57 C03 H031 C H sing 1.09 N N
58 C05 H051 C H sing 1.09 N N
59 C07 H071 C H sing 1.09 N N
60 C08 H081 C H sing 1.09 N N
61 C08 H082 C H sing 1.09 N N
62 C12 H121 C H sing 1.08 N N
63 C19 H191 C H sing 1.08 N N
64 C20 H201 C H sing 1.08 N N
65 C22 H221 C H sing 1.08 N N
66 C29 H291 C H sing 1.08 N N
67 C30 H301 C H sing 1.08 N N
68 C33 H331 C H sing 1.08 N N
69 C34 H341 C H sing 1.08 N N
70 C35 H351 C H sing 1.09 N N
71 C36 H363 C H sing 1.09 N N
72 C36 H362 C H sing 1.09 N N
73 C36 H361 C H sing 1.09 N N
74 C37 H372 C H sing 1.09 N N
75 C37 H373 C H sing 1.09 N N
76 C37 H371 C H sing 1.09 N N
77 C39 H391 C H sing 1.08 N N
78 C40 H401 C H sing 1.08 N N
79 C43 H432 C H sing 1.09 N N
80 C43 H431 C H sing 1.09 N N
81 C43 H433 C H sing 1.09 N N
82 C44 H441 C H sing 1.08 N N
83 C45 H451 C H sing 1.08 N N
84 N16 H161 N H sing 0.97 N N
85 O04 H041 O H sing 0.97 N N
86 O06 H061 O H sing 0.97 N N



CG5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CG5 6f1w Open in New Window Bound ligand 2 1