Chemical Components in the PDB

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C5W : Summary

Code

C5W

One-letter code

X

Molecule name

2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid

Formula

C25 H28 N6 O4

Formal charge

0

Molecular weight

476.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)O

IUPAC InChI

InChI=1S/C25H28N6O4/c1-15(2)31-6-4-30(5-7-31)14-18-12-27-24(35-18)19-8-16(10-22-21(19)13-28-29-22)17-9-20(25(32)33)23(34-3)26-11-17/h8-13,15H,4-7,14H2,1-3H3,(H,28,29)(H,32,33)

IUPAC InChI key

CPVGTJFGSVAPTE-UHFFFAOYSA-N
C5W

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-14

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned



C5W : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C20 C C1 N Y N 0 -1.293 0.848 -0.391
2 C21 C C2 N Y N 0 -0.444 1.937 -0.361
3 C22 C C3 N Y N 0 0.96 1.806 -0.791
4 C24 C C4 N Y N 0 3.01 2.277 -1.265
5 C26 C C5 N N N 0 3.861 0.012 -2.059
6 C28 C C6 N N N 0 5.366 0.38 -0.197
7 C29 C C7 N N N 0 6.027 -0.294 1.009
8 N30 N N1 N N N 0 6.874 -1.401 0.544
9 O10 O O1 N N N 0 -7.686 -2.33 0.643
10 C35 C C8 N N N 0 8.455 -3.172 1.146
11 C25 C C9 N Y N 0 2.826 0.97 -1.528
12 O02 O O2 N N N 0 -5.752 -3.653 -0.245
13 C06 C C10 N Y N 0 -3.497 -0.246 -0.038
14 C01 C C11 N N N 0 -5.091 -4.826 -0.723
15 C19 C C12 N Y N 0 -2.63 0.958 0.015
16 C03 C C13 N Y N 0 -5.015 -2.519 -0.172
17 C05 C C14 N Y N 0 -2.986 -1.464 -0.484
18 C41 C C15 N Y N 0 -2.372 3.307 0.525
19 C07 C C16 N Y N 0 -4.831 -0.173 0.364
20 C34 C C17 N N N 0 8.472 -0.984 2.352
21 C33 C C18 N N N 0 7.586 -2.026 1.668
22 C37 C C19 N Y N 0 -0.964 3.226 0.106
23 N39 N N2 N Y N 0 -1.401 5.285 0.742
24 C38 C C20 N Y N 0 -0.433 4.485 0.269
25 C31 C C21 N N N 0 6.081 -2.394 -0.194
26 O36 O O3 N Y N 0 1.543 0.679 -1.236
27 C32 C C22 N N N 0 5.42 -1.721 -1.399
28 C09 C C23 N N N 0 -7.022 -1.315 0.707
29 N27 N N3 N N N 0 4.573 -0.613 -0.935
30 C42 C C24 N Y N 0 -3.167 2.145 0.461
31 N40 N N4 N Y N 0 -2.586 4.557 0.896
32 N23 N N5 N Y N 0 1.85 2.772 -0.809
33 N04 N N6 N Y N 0 -3.744 -2.54 -0.537
34 C08 C C25 N Y N 0 -5.606 -1.334 0.295
35 H1 H H1 N N N 0 -0.92 -0.105 -0.738
36 H2 H H2 N N N 0 3.93 2.829 -1.393
37 H3 H H3 N N N 0 3.371 -0.76 -2.652
38 H4 H H4 N N N 0 4.572 0.554 -2.683
39 H5 H H5 N N N 0 4.715 1.183 0.147
40 H6 H H6 N N N 0 6.135 0.79 -0.851
41 H7 H H7 N N N 0 6.639 0.434 1.541
42 H8 H H8 N N N 0 5.257 -0.68 1.677
43 H10 H H10 N N N 0 8.983 -3.635 1.979
44 H11 H H11 N N N 0 7.824 -3.914 0.658
45 H12 H H12 N N N 0 9.178 -2.782 0.429
46 H13 H H13 N N N 0 -5.793 -5.66 -0.732
47 H14 H H14 N N N 0 -4.724 -4.65 -1.734
48 H15 H H15 N N N 0 -4.253 -5.064 -0.068
49 H16 H H16 N N N 0 -1.952 -1.526 -0.792
50 H17 H H17 N N N 0 -5.253 0.755 0.718
51 H18 H H18 N N N 0 9.0 -1.447 3.186
52 H19 H H19 N N N 0 9.195 -0.594 1.636
53 H20 H H20 N N N 0 7.853 -0.168 2.724
54 H21 H H21 N N N 0 6.863 -2.415 2.384
55 H22 H H22 N N N 0 -1.294 6.227 0.945
56 H23 H H23 N N N 0 0.585 4.777 0.054
57 H24 H H24 N N N 0 6.732 -3.197 -0.538
58 H25 H H25 N N N 0 5.311 -2.804 0.461
59 H26 H H26 N N N 0 6.19 -1.334 -2.067
60 H27 H H27 N N N 0 4.807 -2.448 -1.932
61 H30 H H30 N N N 0 -4.203 2.186 0.764
62 O1 O O4 N N Y 0 -7.578 -0.172 1.153
63 H9 H H9 N N N 0 -8.509 -0.209 1.412



C5W : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C09 O C doub 1.21 N N
2 C35 C33 C C sing 1.53 N N
3 C09 C08 C C sing 1.47 N N
4 C33 C34 C C sing 1.53 N N
5 C33 N30 C N sing 1.47 N N
6 C31 N30 C N sing 1.47 N N
7 C31 C32 C C sing 1.53 N N
8 C08 C07 C C doub 1.4 N Y
9 C08 C03 C C sing 1.4 N Y
10 O02 C03 O C sing 1.35 N N
11 O02 C01 O C sing 1.43 N N
12 N30 C29 N C sing 1.47 N N
13 C07 C06 C C sing 1.4 N Y
14 C03 N04 C N doub 1.32 N Y
15 C32 N27 C N sing 1.47 N N
16 C29 C28 C C sing 1.53 N N
17 N27 C28 N C sing 1.47 N N
18 N27 C26 N C sing 1.47 N N
19 C06 C19 C C sing 1.48 N N
20 C06 C05 C C doub 1.39 N Y
21 N04 C05 N C sing 1.32 N Y
22 C24 N23 C N sing 1.34 N Y
23 C24 C25 C C doub 1.35 N Y
24 N23 C22 N C doub 1.31 N Y
25 C20 C19 C C sing 1.4 N Y
26 C20 C21 C C doub 1.38 N Y
27 C19 C42 C C doub 1.38 N Y
28 C25 O36 C O sing 1.35 N Y
29 C25 C26 C C sing 1.51 N N
30 C22 O36 C O sing 1.34 N Y
31 C22 C21 C C sing 1.47 N N
32 C21 C37 C C sing 1.47 N Y
33 C42 C41 C C sing 1.41 N Y
34 C37 C41 C C sing 1.47 N Y
35 C37 C38 C C doub 1.38 N Y
36 C41 N40 C N doub 1.32 N Y
37 C38 N39 C N sing 1.34 N Y
38 N40 N39 N N sing 1.4 N Y
39 C20 H1 C H sing 1.08 N N
40 C24 H2 C H sing 1.08 N N
41 C26 H3 C H sing 1.09 N N
42 C26 H4 C H sing 1.09 N N
43 C28 H5 C H sing 1.09 N N
44 C28 H6 C H sing 1.09 N N
45 C29 H7 C H sing 1.09 N N
46 C29 H8 C H sing 1.09 N N
47 C35 H10 C H sing 1.09 N N
48 C35 H11 C H sing 1.09 N N
49 C35 H12 C H sing 1.09 N N
50 C01 H13 C H sing 1.09 N N
51 C01 H14 C H sing 1.09 N N
52 C01 H15 C H sing 1.09 N N
53 C05 H16 C H sing 1.08 N N
54 C07 H17 C H sing 1.08 N N
55 C34 H18 C H sing 1.09 N N
56 C34 H19 C H sing 1.09 N N
57 C34 H20 C H sing 1.09 N N
58 C33 H21 C H sing 1.09 N N
59 N39 H22 N H sing 0.97 N N
60 C38 H23 C H sing 1.08 N N
61 C31 H24 C H sing 1.09 N N
62 C31 H25 C H sing 1.09 N N
63 C32 H26 C H sing 1.09 N N
64 C32 H27 C H sing 1.09 N N
65 C42 H30 C H sing 1.08 N N
66 C09 O1 C O sing 1.35 N N
67 O1 H9 O H sing 0.97 N N



C5W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C5W 6eyz Open in New Window Bound ligand 1 1