Chemical Components in the PDB

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F7D : Summary

Code

F7D

One-letter code

X

Molecule name

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6 (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-bis(prop-2-ynyl)-7~{H}-pteridin-6-one

Formula

C19 H15 F2 N5 O2

Formal charge

0

Molecular weight

383.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F
SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C
Canonical SMILES CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C

IUPAC InChI

InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1

IUPAC InChI key

KDZIESJUFYBJGD-LLVKDONJSA-N
F7D

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-08

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned



F7D : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -1.821 -0.477 -0.581
2 C14 C C2 N Y N 0 2.873 0.851 -0.02
3 C5 C C3 N Y N 0 0.467 0.86 -0.214
4 C6 C C4 N Y N 0 -0.605 -1.126 -0.69
5 C11 C C5 N N N 0 -2.548 2.124 2.121
6 C7 C C6 N N N 0 -5.398 1.694 -0.775
7 C8 C C7 N N N 0 -3.09 -2.621 -0.707
8 C9 C C8 N N N 0 -3.365 -3.039 0.677
9 C10 C C9 N N N 0 -3.537 1.516 1.216
10 C12 C C10 N N N 0 -1.759 2.609 2.843
11 C13 C C11 N N N 0 -3.584 -3.373 1.781
12 N1 N N1 N N N 0 -3.035 1.567 -0.163
13 N2 N N2 N N N 0 -3.032 -1.158 -0.772
14 C3 C C12 N Y N 0 -1.834 0.89 -0.279
15 N3 N N3 N Y N 0 -0.678 1.519 -0.105
16 C1 C C13 N N N 0 -4.145 -0.43 -1.018
17 C2 C C14 R N N 0 -4.041 1.071 -1.107
18 N4 N N4 N Y N 0 0.51 -0.432 -0.501
19 O1 O O1 N N N 0 -5.216 -0.979 -1.166
20 N5 N N5 N N N 0 1.658 1.547 -0.027
21 C15 C C15 N Y N 0 4.003 1.422 -0.591
22 C16 C C16 N Y N 0 5.203 0.735 -0.583
23 C17 C C17 N Y N 0 5.279 -0.524 -0.005
24 C18 C C18 N Y N 0 4.149 -1.095 0.566
25 C19 C C19 N Y N 0 2.95 -0.406 0.563
26 F1 F F1 N N N 0 4.223 -2.321 1.128
27 O2 O O2 N N N 0 6.46 -1.2 0.003
28 F2 F F2 N N N 0 6.303 1.29 -1.139
29 H1 H H1 N N N 0 -0.564 -2.18 -0.924
30 H2 H H2 N N N 0 -5.295 2.777 -0.71
31 H3 H H3 N N N 0 -6.114 1.444 -1.558
32 H4 H H4 N N N 0 -5.753 1.304 0.179
33 H5 H H5 N N N 0 -2.136 -3.037 -1.03
34 H6 H H6 N N N 0 -3.884 -2.982 -1.36
35 H7 H H7 N N N 0 -3.703 0.477 1.504
36 H8 H H8 N N N 0 -4.476 2.065 1.282
37 H9 H H9 N N N 0 -1.054 3.042 3.489
38 H10 H H10 N N N 0 -3.78 -3.672 2.769
39 H12 H H12 N N N 0 1.648 2.508 0.098
40 H11 H H11 N N N 0 -3.755 1.354 -2.121
41 H13 H H13 N N N 0 3.944 2.402 -1.041
42 H14 H H14 N N N 0 2.071 -0.85 1.007
43 H15 H H15 N N N 0 7.008 -1.027 0.781



F7D : 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 F1 C18 F C sing 1.35 N N
2 N4 C6 N C doub 1.33 N Y
3 N4 C5 N C sing 1.32 N Y
4 C19 C18 C C doub 1.38 N Y
5 C19 C14 C C sing 1.39 N Y
6 C13 C9 C C trip 1.17 N N
7 N5 C5 N C sing 1.39 N N
8 N5 C14 N C sing 1.4 N N
9 C6 C4 C C sing 1.38 N Y
10 C18 C17 C C sing 1.39 N Y
11 C9 C8 C C sing 1.47 N N
12 C5 N3 C N doub 1.33 N Y
13 C14 C15 C C doub 1.39 N Y
14 C8 N2 C N sing 1.47 N N
15 C4 N2 C N sing 1.4 N N
16 C4 C3 C C doub 1.4 N Y
17 C17 O2 C O sing 1.36 N N
18 C17 C16 C C doub 1.39 N Y
19 N3 C3 N C sing 1.33 N Y
20 C15 C16 C C sing 1.38 N Y
21 N2 C1 N C sing 1.35 N N
22 C3 N1 C N sing 1.38 N N
23 C16 F2 C F sing 1.35 N N
24 C1 O1 C O doub 1.21 N N
25 C1 C2 C C sing 1.51 N N
26 N1 C2 N C sing 1.47 N N
27 N1 C10 N C sing 1.47 N N
28 C2 C7 C C sing 1.53 N N
29 C10 C11 C C sing 1.47 N N
30 C11 C12 C C trip 1.17 N N
31 C6 H1 C H sing 1.08 N N
32 C7 H2 C H sing 1.09 N N
33 C7 H3 C H sing 1.09 N N
34 C7 H4 C H sing 1.09 N N
35 C8 H5 C H sing 1.09 N N
36 C8 H6 C H sing 1.09 N N
37 C10 H7 C H sing 1.09 N N
38 C10 H8 C H sing 1.09 N N
39 C12 H9 C H sing 1.05 N N
40 C13 H10 C H sing 1.05 N N
41 C2 H11 C H sing 1.09 N N
42 N5 H12 N H sing 0.97 N N
43 C15 H13 C H sing 1.08 N N
44 C19 H14 C H sing 1.08 N N
45 O2 H15 O H sing 0.97 N N



F7D : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
F7D 6cmm Open in New Window Bound ligand 2 1
F7D 6vxr Open in New Window Bound ligand 1 1