Chemical Components in the PDB

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FVV : Summary

Code

FVV

One-letter code

X

Molecule name

10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
OpenEye OEToolkits 2.0.6 10-[(4-fluorophenyl)methyl]-3,4-dihydro-2~{H}-pyrimido[1,2-a]benzimidazole

Formula

C17 H16 F N3

Formal charge

0

Molecular weight

281.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(ccc(CN3C=1N(CCCN=1)c2c3cccc2)cc4)F
SMILES CACTVS 3.385 Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CN2c3ccccc3N4CCCN=C24)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)N3CCCN=C3N2Cc4ccc(cc4)F

IUPAC InChI

InChI=1S/C17H16FN3/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)20-11-3-10-19-17(20)21/h1-2,4-9H,3,10-12H2

IUPAC InChI key

LXOFDRFYSDHQTI-UHFFFAOYSA-N
FVV

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-22

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned



FVV : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -4.159 0.071 -0.615
2 C13 C C2 N Y N 0 0.881 -2.527 0.669
3 C15 C C3 N Y N 0 -2.478 -1.146 0.581
4 C17 C C4 N Y N 0 -3.547 1.262 -0.262
5 C20 C C5 N Y N 0 1.706 -3.462 0.06
6 C21 C C6 N Y N 0 2.775 -3.084 -0.728
7 C01 C C7 N N N 0 1.239 1.04 0.393
8 N02 N N1 N N N 0 0.558 -0.034 0.904
9 N03 N N2 N N N 0 2.298 0.575 -0.364
10 C04 C C8 N Y N 0 1.176 -1.187 0.453
11 C05 C C9 N Y N 0 2.269 -0.8 -0.345
12 N06 N N3 N N N 0 0.977 2.31 0.552
13 C07 C C10 N N N 0 -0.618 0.028 1.776
14 C08 C C11 N N N 0 3.248 1.472 -1.033
15 C09 C C12 N Y N 0 -1.868 0.043 0.933
16 F11 F F1 N N N 0 -5.275 0.084 -1.376
17 C12 C C13 N N N 0 1.813 3.309 -0.12
18 C14 C C14 N Y N 0 3.082 -1.75 -0.953
19 C16 C C15 N Y N 0 -2.402 1.247 0.512
20 C18 C C16 N Y N 0 -3.623 -1.133 -0.192
21 C19 C C17 N N N 0 3.249 2.799 -0.258
22 H1 H H1 N N N 0 0.043 -2.828 1.281
23 H2 H H2 N N N 0 -2.059 -2.086 0.911
24 H3 H H3 N N N 0 -3.964 2.202 -0.591
25 H4 H H4 N N N 0 1.507 -4.513 0.206
26 H5 H H5 N N N 0 3.389 -3.848 -1.181
27 H7 H H7 N N N 0 -0.632 -0.843 2.43
28 H8 H H8 N N N 0 -0.576 0.935 2.379
29 H9 H H9 N N N 0 4.246 1.034 -1.018
30 H10 H H10 N N N 0 2.934 1.645 -2.062
31 H11 H H11 N N N 0 1.406 3.512 -1.111
32 H12 H H12 N N N 0 1.813 4.231 0.462
33 H13 H H13 N N N 0 3.92 -1.461 -1.571
34 H14 H H14 N N N 0 -1.925 2.175 0.788
35 H15 H H15 N N N 0 -4.1 -2.063 -0.467
36 H16 H H16 N N N 0 3.675 2.641 0.732
37 H17 H H17 N N N 0 3.845 3.535 -0.798



FVV : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F11 C10 F C sing 1.35 N N
2 C17 C10 C C doub 1.38 N Y
3 C17 C16 C C sing 1.38 N Y
4 C10 C18 C C sing 1.38 N Y
5 C16 C09 C C doub 1.38 N Y
6 C20 C13 C C doub 1.39 N Y
7 C20 C21 C C sing 1.38 N Y
8 C18 C15 C C doub 1.38 N Y
9 C13 C04 C C sing 1.39 N Y
10 C09 C15 C C sing 1.38 N Y
11 C09 C07 C C sing 1.51 N N
12 C21 C14 C C doub 1.39 N Y
13 C07 N02 C N sing 1.47 N N
14 C04 N02 C N sing 1.38 N N
15 C04 C05 C C doub 1.41 N Y
16 N02 C01 N C sing 1.37 N N
17 C14 C05 C C sing 1.39 N Y
18 C05 N03 C N sing 1.38 N N
19 C01 N03 C N sing 1.38 N N
20 C01 N06 C N doub 1.31 N N
21 N03 C08 N C sing 1.47 N N
22 N06 C12 N C sing 1.47 N N
23 C08 C19 C C sing 1.54 N N
24 C12 C19 C C sing 1.53 N N
25 C13 H1 C H sing 1.08 N N
26 C15 H2 C H sing 1.08 N N
27 C17 H3 C H sing 1.08 N N
28 C20 H4 C H sing 1.08 N N
29 C21 H5 C H sing 1.08 N N
30 C07 H7 C H sing 1.09 N N
31 C07 H8 C H sing 1.09 N N
32 C08 H9 C H sing 1.09 N N
33 C08 H10 C H sing 1.09 N N
34 C12 H11 C H sing 1.09 N N
35 C12 H12 C H sing 1.09 N N
36 C14 H13 C H sing 1.08 N N
37 C16 H14 C H sing 1.08 N N
38 C18 H15 C H sing 1.08 N N
39 C19 H16 C H sing 1.09 N N
40 C19 H17 C H sing 1.09 N N



FVV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FVV 6d5w Open in New Window Bound ligand 1 1