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93T : Summary
Code
|
93T
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One-letter code
|
X
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Molecule name
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3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
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Systematic names
|
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Formula
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C17 H16 Br N3 O2
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Formal charge
|
0
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Molecular weight
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374.232 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O |
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IUPAC InChI | InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23) |
IUPAC InChI key | SJELVUFWTXHLTJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (23 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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2017-04-13
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Last modified at
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2018-05-11
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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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93T : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAH |
C |
C1 |
N |
Y |
N |
0 |
2.982 |
-1.292 |
-0.23 |
2 |
CAF |
C |
C2 |
N |
Y |
N |
0 |
4.347 |
-1.099 |
-0.289 |
3 |
CAQ |
C |
C3 |
N |
Y |
N |
0 |
4.88 |
0.161 |
-0.075 |
4 |
BR |
BR |
BR1 |
N |
N |
N |
0 |
6.751 |
0.419 |
-0.157 |
5 |
CAG |
C |
C4 |
N |
Y |
N |
0 |
4.047 |
1.232 |
0.199 |
6 |
CAI |
C |
C5 |
N |
Y |
N |
0 |
2.681 |
1.048 |
0.261 |
7 |
CAS |
C |
C6 |
N |
Y |
N |
0 |
2.139 |
-0.216 |
0.04 |
8 |
CAT |
C |
C7 |
N |
Y |
N |
0 |
0.67 |
-0.419 |
0.104 |
9 |
CAJ |
C |
C8 |
N |
Y |
N |
0 |
0.006 |
-1.632 |
-0.091 |
10 |
NAN |
N |
N1 |
N |
Y |
N |
0 |
-0.226 |
0.518 |
0.361 |
11 |
NAW |
N |
N2 |
N |
Y |
N |
0 |
-1.501 |
-0.059 |
0.334 |
12 |
CAR |
C |
C9 |
N |
Y |
N |
0 |
-2.749 |
0.458 |
0.53 |
13 |
CAB |
C |
C10 |
N |
N |
N |
0 |
-2.929 |
1.921 |
0.843 |
14 |
CAV |
C |
C11 |
N |
Y |
N |
0 |
-1.352 |
-1.394 |
0.053 |
15 |
NAM |
N |
N3 |
N |
Y |
N |
0 |
-2.424 |
-2.195 |
-0.03 |
16 |
CAP |
C |
C12 |
N |
Y |
N |
0 |
-3.634 |
-1.721 |
0.151 |
17 |
CAA |
C |
C13 |
N |
N |
N |
0 |
-4.823 |
-2.642 |
0.053 |
18 |
CAU |
C |
C14 |
N |
Y |
N |
0 |
-3.825 |
-0.362 |
0.438 |
19 |
CAL |
C |
C15 |
N |
N |
N |
0 |
-5.215 |
0.182 |
0.647 |
20 |
CAK |
C |
C16 |
N |
N |
N |
0 |
-5.833 |
0.535 |
-0.707 |
21 |
CAO |
C |
C17 |
N |
N |
N |
0 |
-7.223 |
1.079 |
-0.498 |
22 |
OAD |
O |
O1 |
N |
N |
N |
0 |
-7.672 |
1.175 |
0.619 |
23 |
OAC |
O |
O2 |
N |
N |
N |
0 |
-7.961 |
1.457 |
-1.554 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.567 |
-2.275 |
-0.398 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.001 |
-1.931 |
-0.503 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.468 |
2.211 |
0.371 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.032 |
1.885 |
0.475 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.467 |
-2.583 |
-0.314 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.955 |
2.408 |
0.874 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.544 |
2.385 |
0.072 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.419 |
2.027 |
1.811 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.483 |
-3.652 |
-0.174 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.361 |
-2.644 |
1.001 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.486 |
-2.295 |
-0.74 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.829 |
-0.57 |
1.143 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.165 |
1.077 |
1.268 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.219 |
1.287 |
-1.202 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.883 |
-0.36 |
-1.328 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-8.847 |
1.8 |
-1.37 |
93T : Chemical Bonds
Total Number of Bonds: 41
93T : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
93T |
5np8 |
Bound ligand
|
1 |
1 |
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