Chemical Components in the PDB

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V0L : Summary

Code

V0L

One-letter code

X

Molecule name

volitinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine

Formula

C17 H15 N9

Formal charge

0

Molecular weight

345.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
SMILES OpenEye OEToolkits 2.0.5 CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
Canonical SMILES CACTVS 3.385 C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3

IUPAC InChI

InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1

IUPAC InChI key

XYDNMOZJKOGZLS-NSHDSACASA-N
V0L

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-17

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned



V0L : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 S N N 0 -1.348 -0.662 -1.444
2 C8 C C2 N Y N 0 -2.582 -0.157 -0.742
3 N1 N N1 N Y N 0 -3.878 1.643 0.056
4 C9 C C3 N Y N 0 -3.535 -1.07 -0.26
5 C10 C C4 N Y N 0 -4.647 -0.611 0.374
6 C11 C C5 N Y N 0 -4.826 0.777 0.537
7 C13 C C6 N Y N 0 -2.764 1.169 -0.574
8 C14 C C7 N Y N 0 -4.307 2.909 0.35
9 C15 C C8 N Y N 0 -5.489 2.79 0.995
10 N2 N N2 N Y N 0 -5.788 1.494 1.1
11 N4 N N5 N Y N 0 -1.035 -2.709 0.067
12 C17 C C9 N N N 0 -1.757 -1.461 -2.683
13 N3 N N3 N Y N 0 -0.587 -1.524 -0.536
14 C19 C C10 N Y N 0 0.701 -1.328 -0.104
15 C20 C C11 N Y N 0 0.995 -2.41 0.748
16 N5 N N4 N Y N 0 -0.096 -3.199 0.798
17 N23 N N6 N Y N 0 2.197 -2.486 1.324
18 N24 N N7 N Y N 0 1.611 -0.393 -0.332
19 C25 C C12 N Y N 0 2.803 -0.479 0.247
20 C26 C C13 N Y N 0 3.096 -1.555 1.094
21 C27 C C14 N Y N 0 3.825 0.565 -0.004
22 C28 C C15 N Y N 0 3.673 1.699 -0.828
23 N8 N N8 N Y N 0 4.789 2.377 -0.794
24 N9 N N9 N Y N 0 5.69 1.71 0.045
25 C31 C C16 N Y N 0 5.083 0.607 0.525
26 C32 C C17 N N N 0 7.056 2.141 0.354
27 H1 H H1 N N N 0 -0.73 0.184 -1.745
28 H2 H H2 N N N 0 -3.385 -2.132 -0.392
29 H3 H H3 N N N 0 -5.386 -1.304 0.748
30 H4 H H4 N N N 0 -2.025 1.862 -0.948
31 H5 H H5 N N N 0 -3.796 3.83 0.112
32 H6 H H6 N N N 0 -6.09 3.608 1.363
33 H7 H H7 N N N 0 -2.375 -2.307 -2.382
34 H8 H H8 N N N 0 -2.323 -0.82 -3.359
35 H9 H H9 N N N 0 -0.865 -1.826 -3.191
36 H10 H H10 N N N 0 4.067 -1.62 1.562
37 H11 H H11 N N N 0 2.789 1.961 -1.39
38 H12 H H12 N N N 0 5.516 -0.116 1.2
39 H13 H H13 N N N 0 7.044 2.784 1.234
40 H14 H H14 N N N 0 7.677 1.268 0.551
41 H15 H H15 N N N 0 7.463 2.693 -0.494



V0L : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 N1 C N sing 1.37 N Y
2 C14 C15 C C doub 1.35 N Y
3 C13 N1 C N sing 1.36 N Y
4 C13 C8 C C doub 1.35 N Y
5 C17 C1 C C sing 1.53 N N
6 C1 C8 C C sing 1.51 N N
7 C1 N3 C N sing 1.47 N N
8 N1 C11 N C sing 1.37 N Y
9 C8 C9 C C sing 1.41 N Y
10 C15 N2 C N sing 1.33 N Y
11 N3 N4 N N sing 1.4 N Y
12 N3 C19 N C sing 1.37 N Y
13 N4 N5 N N doub 1.29 N Y
14 C19 N24 C N doub 1.32 N Y
15 C19 C20 C C sing 1.41 N Y
16 N5 C20 N C sing 1.35 N Y
17 N24 C25 N C sing 1.33 N Y
18 C11 N2 C N doub 1.33 N Y
19 C11 C10 C C sing 1.41 N Y
20 C20 N23 C N doub 1.34 N Y
21 C31 N9 C N sing 1.35 N Y
22 C31 C27 C C doub 1.37 N Y
23 C9 C10 C C doub 1.36 N Y
24 C32 N9 C N sing 1.47 N N
25 C25 C27 C C sing 1.48 N N
26 C25 C26 C C doub 1.4 N Y
27 N9 N8 N N sing 1.4 N Y
28 N23 C26 N C sing 1.31 N Y
29 C27 C28 C C sing 1.41 N Y
30 N8 C28 N C doub 1.31 N Y
31 C1 H1 C H sing 1.09 N N
32 C9 H2 C H sing 1.08 N N
33 C10 H3 C H sing 1.08 N N
34 C13 H4 C H sing 1.08 N N
35 C14 H5 C H sing 1.08 N N
36 C15 H6 C H sing 1.08 N N
37 C17 H7 C H sing 1.09 N N
38 C17 H8 C H sing 1.09 N N
39 C17 H9 C H sing 1.09 N N
40 C26 H10 C H sing 1.08 N N
41 C28 H11 C H sing 1.08 N N
42 C31 H12 C H sing 1.08 N N
43 C32 H13 C H sing 1.09 N N
44 C32 H14 C H sing 1.09 N N
45 C32 H15 C H sing 1.09 N N



V0L : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
V0L 5lbw Open in New Window Bound ligand 2 1
V0L 6sde Open in New Window Bound ligand 1 1