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1QM : Summary
Code
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1QM
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One-letter code
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X
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Molecule name
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9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
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Systematic names
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Formula
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C18 H17 F N4 O
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Formal charge
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0
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Molecular weight
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324.352 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C |
SMILES
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CACTVS |
3.370 |
Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4 |
Canonical SMILES
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CACTVS |
3.370 |
Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4 |
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IUPAC InChI | InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3 |
IUPAC InChI key | RDUXJEGWTNOYDA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-04-27
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Last modified at
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2013-09-13
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Status
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Released
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Obsoleted
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Not Assigned
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1QM : 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 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
1.14 |
-3.559 |
0.282 |
2 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.09 |
-1.758 |
-0.395 |
3 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
2.02 |
-2.477 |
0.405 |
4 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
2.76 |
0.435 |
1.023 |
5 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.972 |
-0.021 |
-0.034 |
6 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
3.038 |
2.534 |
-0.098 |
7 |
C13 |
C |
C13 |
N |
N |
N |
0 |
1.438 |
-4.95 |
0.631 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
3.289 |
1.708 |
0.986 |
9 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-3.054 |
2.09 |
0.23 |
10 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-2.111 |
-0.078 |
2.163 |
11 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-0.956 |
-0.847 |
-0.918 |
12 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.417 |
-0.956 |
-2.233 |
13 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-2.395 |
-0.089 |
-2.676 |
14 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-2.891 |
0.843 |
-1.883 |
15 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.401 |
-1.389 |
0.001 |
16 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
2.257 |
2.085 |
-1.15 |
17 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
1.723 |
0.813 |
-1.122 |
18 |
F1 |
F |
F1 |
N |
N |
N |
0 |
3.558 |
3.781 |
-0.129 |
19 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.031 |
-3.103 |
-0.207 |
20 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.479 |
0.985 |
-0.637 |
21 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.517 |
0.151 |
-0.109 |
22 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.128 |
0.287 |
1.186 |
23 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-3.851 |
1.487 |
1.304 |
24 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-3.039 |
1.09 |
2.452 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.951 |
-0.207 |
1.87 |
26 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.846 |
-5.464 |
-0.24 |
27 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.167 |
-4.973 |
1.441 |
28 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.523 |
-5.448 |
0.951 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.899 |
2.062 |
1.804 |
30 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.243 |
2.675 |
0.662 |
31 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.689 |
2.737 |
-0.376 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.697 |
-0.917 |
1.788 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.61 |
-0.374 |
3.085 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.013 |
-1.708 |
-2.895 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.761 |
-0.173 |
-3.688 |
36 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.064 |
2.732 |
-1.993 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.114 |
0.463 |
-1.943 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.909 |
-3.697 |
-0.413 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.392 |
0.708 |
0.959 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.702 |
0.815 |
3.272 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.438 |
1.944 |
2.765 |
1QM : Chemical Bonds
Total Number of Bonds: 44
1QM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1QM |
4kba |
Bound ligand
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4 |
1 |
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