|
UW1 : Summary
Code
|
UW1
|
One-letter code
|
X
|
Molecule name
|
5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
|
Systematic names
|
|
Formula
|
C19 H23 N5 O2
|
Formal charge
|
0
|
Molecular weight
|
353.418 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N |
SMILES
|
CACTVS |
3.385 |
CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N |
Canonical SMILES
|
CACTVS |
3.385 |
CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N |
|
IUPAC InChI | InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25) |
IUPAC InChI key | XZLFLNWUBLMFQW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
|
49 (26 without Hydrogen)
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Polymer type
|
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
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-01-30
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Last modified at
|
2014-03-14
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Status
|
Released
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Obsoleted
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Not Assigned
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UW1 : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAA |
C |
CAA |
N |
N |
N |
0 |
8.54 |
0.558 |
-0.114 |
2 |
CAM |
C |
CAM |
N |
N |
N |
0 |
7.079 |
0.958 |
-0.327 |
3 |
OAP |
O |
OAP |
N |
N |
N |
0 |
6.225 |
-0.067 |
0.186 |
4 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
4.886 |
0.134 |
0.074 |
5 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
4.015 |
-0.819 |
0.551 |
6 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
4.41 |
1.308 |
-0.518 |
7 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
3.075 |
1.534 |
-0.642 |
8 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
2.158 |
0.578 |
-0.17 |
9 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
0.772 |
0.785 |
-0.284 |
10 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
2.63 |
-0.613 |
0.437 |
11 |
NAN |
N |
NAN |
N |
Y |
N |
0 |
1.763 |
-1.524 |
0.893 |
12 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
0.469 |
-1.351 |
0.796 |
13 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
-0.075 |
-0.2 |
0.204 |
14 |
CAU |
C |
CAU |
N |
Y |
N |
0 |
-1.545 |
-0.033 |
0.11 |
15 |
NAO |
N |
NAO |
N |
Y |
N |
0 |
-2.21 |
1.094 |
0.213 |
16 |
NAY |
N |
NAY |
N |
Y |
N |
0 |
-3.577 |
0.841 |
0.069 |
17 |
CAZ |
C |
CAZ |
N |
N |
N |
0 |
-4.632 |
1.856 |
0.125 |
18 |
CAC |
C |
CAC |
N |
N |
N |
0 |
-5.595 |
1.528 |
1.267 |
19 |
CAD |
C |
CAD |
N |
N |
N |
0 |
-4.005 |
3.231 |
0.365 |
20 |
CAB |
C |
CAB |
N |
N |
N |
0 |
-5.398 |
1.869 |
-1.2 |
21 |
CAT |
C |
CAT |
N |
Y |
N |
0 |
-3.777 |
-0.476 |
-0.129 |
22 |
NAF |
N |
NAF |
N |
N |
N |
0 |
-4.996 |
-1.097 |
-0.312 |
23 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
-2.53 |
-1.097 |
-0.122 |
24 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
-2.257 |
-2.525 |
-0.306 |
25 |
OAG |
O |
OAG |
N |
N |
N |
0 |
-2.227 |
-3.268 |
0.657 |
26 |
NAE |
N |
NAE |
N |
N |
N |
0 |
-2.039 |
-3.016 |
-1.542 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
9.192 |
1.339 |
-0.506 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
8.729 |
0.427 |
0.951 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
8.741 |
-0.378 |
-0.636 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
6.879 |
1.893 |
0.194 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.89 |
1.088 |
-1.393 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.393 |
-1.72 |
1.01 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.112 |
2.045 |
-0.882 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.72 |
2.445 |
-1.1 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.379 |
1.683 |
-0.736 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.195 |
-2.112 |
1.178 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.05 |
1.519 |
2.211 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.38 |
2.283 |
1.309 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.042 |
0.548 |
1.096 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.319 |
3.465 |
-0.449 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.791 |
3.986 |
0.407 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.46 |
3.222 |
1.309 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-5.844 |
0.889 |
-1.371 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-6.183 |
2.624 |
-1.158 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.712 |
2.103 |
-2.014 |
46 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.812 |
-0.574 |
-0.305 |
47 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.035 |
-2.057 |
-0.448 |
48 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-2.062 |
-2.424 |
-2.31 |
49 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.857 |
-3.961 |
-1.664 |
UW1 : Chemical Bonds
Total Number of Bonds: 51
UW1 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
UW1 |
4ona |
Bound ligand
|
1 |
1 |
|