Chemical Components in the PDB

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1QM : Summary

Code

1QM

One-letter code

X

Molecule name

9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
OpenEye OEToolkits 1.7.6 9-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

Formula

C18 H17 F N4 O

Formal charge

0

Molecular weight

324.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
Canonical SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4

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
1QM

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-27

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



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 0.0010
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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 N3 C N sing 1.4647478 N N
2 C7 C8 C C doub 1.3790356 N Y
3 C7 C6 C C sing 1.3950373 N Y
4 C8 C9 C C sing 1.3857608 N Y
5 N2 N3 N N sing 1.4000903 N Y
6 N2 C5 N C doub 1.3153406 N Y
7 N3 C12 N C sing 1.3484428 N Y
8 C5 C6 C C sing 1.482798 N N
9 C5 C4 C C sing 1.4183434 N Y
10 C6 C11 C C doub 1.3933058 N Y
11 C9 F1 C F sing 1.3514326 N N
12 C9 C10 C C doub 1.3850148 N Y
13 C12 C4 C C doub 1.3634552 N Y
14 C4 C1 C C sing 1.482419 N N
15 C11 C10 C C sing 1.3798275 N Y
16 C2 C1 C C doub 1.3977221 N Y
17 C2 C3 C C sing 1.380008 N Y
18 C1 C15 C C sing 1.4018581 N Y
19 C3 N1 C N doub 1.3204124 N Y
20 C15 O1 C O sing 1.3589857 N N
21 C15 C14 C C doub 1.3783265 N Y
22 C16 O1 C O sing 1.4331933 N N
23 C16 C17 C C sing 1.519516 N N
24 N1 C14 N C sing 1.3200091 N Y
25 C14 C18 C C sing 1.5176755 N N
26 C17 N4 C N sing 1.461115 N N
27 N4 C18 N C sing 1.4670699 N N
28 C7 H3 C H sing 1.0798398 N N
29 C13 H8 C H sing 1.0905508 N N
30 C13 H10 C H sing 1.0899862 N N
31 C13 H9 C H sing 1.0897839 N N
32 C8 H4 C H sing 1.0800648 N N
33 C18 H17 C H sing 1.0892979 N N
34 C18 H16 C H sing 1.0904449 N N
35 C16 H11 C H sing 1.0899276 N N
36 C16 H12 C H sing 1.0902756 N N
37 C2 H1 C H sing 1.0802611 N N
38 C3 H2 C H sing 1.0794239 N N
39 C10 H5 C H sing 1.0800495 N N
40 C11 H6 C H sing 1.0804731 N N
41 C12 H7 C H sing 1.079887 N N
42 N4 H13 N H sing 1.0092309 N N
43 C17 H14 C H sing 1.0897678 N N
44 C17 H15 C H sing 1.090177 N N



1QM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1QM 4kba Open in New Window Bound ligand 4 1