Chemical Components in the PDB

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T7I : Summary

Code

T7I

One-letter code

X

Molecule name

3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Formula

C19 H12 F3 N3 O

Formal charge

0

Molecular weight

355.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4
Canonical SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4

IUPAC InChI

InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H

IUPAC InChI key

OOAHQJLYDSAULT-UHFFFAOYSA-N
T7I

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-22

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned



T7I : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N Y N 0 6.165 1.41 0.06
2 CAB C C2 N Y N 0 4.989 2.139 0.055
3 CAC C C3 N Y N 0 3.772 1.489 0.041
4 CAD C C4 N Y N 0 3.728 0.095 0.033
5 CAE C C5 N Y N 0 4.917 -0.633 0.038
6 CAF C C6 N Y N 0 6.128 0.027 0.047
7 CAG C C7 N N N 0 2.424 -0.608 0.019
8 CAH C C8 N N N 0 2.382 -1.996 0.01
9 CAI C C9 N N N 0 1.132 -2.634 -0.003
10 CAL C C10 N N N 0 0.111 -0.512 0.001
11 CAN C C11 N N N 0 -1.265 0.003 -0.006
12 CAO C C12 N N N 0 -2.094 -1.075 -0.03
13 CAQ C C13 N N N 0 -3.6 -1.02 -0.045
14 CAU C C14 N Y N 0 -1.673 1.428 -0.001
15 CAV C C15 N Y N 0 -2.364 1.955 1.09
16 CAW C C16 N Y N 0 -2.74 3.282 1.089
17 CAX C C17 N Y N 0 -2.434 4.09 0.008
18 CAY C C18 N Y N 0 -1.75 3.573 -1.077
19 CAZ C C19 N Y N 0 -1.362 2.249 -1.084
20 FAR F F1 N N N 0 -4.078 -1.647 -1.201
21 FAS F F2 N N N 0 -4.102 -1.678 1.084
22 FAT F F3 N N N 0 -4.018 0.315 -0.031
23 NAK N N1 N N N 0 0.014 -1.878 -0.007
24 NAM N N2 N N N 0 1.284 0.092 0.02
25 NAP N N3 N N N 0 -1.344 -2.214 -0.026
26 OAJ O O1 N N N 0 1.058 -3.852 -0.011
27 HAA H H1 N N N 0 7.115 1.923 0.071
28 HAB H H2 N N N 0 5.024 3.218 0.061
29 HAC H H3 N N N 0 2.854 2.059 0.037
30 HAE H H4 N N N 0 4.89 -1.713 0.032
31 HAF H H5 N N N 0 7.05 -0.536 0.051
32 HAV H H8 N N N 0 -2.604 1.325 1.933
33 HAW H H9 N N N 0 -3.276 3.691 1.933
34 HAX H H10 N N N 0 -2.732 5.128 0.012
35 HAY H H11 N N N 0 -1.514 4.208 -1.918
36 HAZ H H12 N N N 0 -0.827 1.847 -1.932
37 H1 H H13 N N N 0 3.294 -2.574 0.014
38 HAP H H14 N N N 0 -1.698 -3.117 -0.035



T7I : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAY CAX C C doub 1.38 N Y
2 CAY CAZ C C sing 1.38 N Y
3 CAX CAW C C sing 1.38 N Y
4 CAF CAE C C doub 1.38 N Y
5 CAF CAA C C sing 1.38 N Y
6 CAZ CAU C C doub 1.39 N Y
7 CAE CAD C C sing 1.39 N Y
8 CAA CAB C C doub 1.38 N Y
9 CAW CAV C C doub 1.38 N Y
10 CAU CAV C C sing 1.39 N Y
11 CAU CAN C C sing 1.48 N N
12 CAD CAG C C sing 1.48 N N
13 CAD CAC C C doub 1.39 N Y
14 CAB CAC C C sing 1.38 N Y
15 NAM CAG N C sing 1.34 N N
16 NAM CAL N C doub 1.32 N N
17 CAG CAH C C doub 1.39 N N
18 FAS CAQ F C sing 1.4 N N
19 CAN CAL C C sing 1.47 N N
20 CAN CAO C C doub 1.36 N N
21 CAL NAK C N sing 1.37 N N
22 CAH CAI C C sing 1.4 N N
23 CAO CAQ C C sing 1.51 N N
24 CAO NAP C N sing 1.36 N N
25 NAK CAI N C sing 1.35 N N
26 NAK NAP N N sing 1.4 N N
27 CAQ FAT C F sing 1.4 N N
28 CAQ FAR C F sing 1.4 N N
29 CAI OAJ C O doub 1.22 N N
30 CAA HAA C H sing 1.08 N N
31 CAB HAB C H sing 1.08 N N
32 CAC HAC C H sing 1.08 N N
33 CAE HAE C H sing 1.08 N N
34 CAF HAF C H sing 1.08 N N
35 CAV HAV C H sing 1.08 N N
36 CAW HAW C H sing 1.08 N N
37 CAX HAX C H sing 1.08 N N
38 CAY HAY C H sing 1.08 N N
39 CAZ HAZ C H sing 1.08 N N
40 CAH H1 C H sing 1.08 N N
41 NAP HAP N H sing 0.97 N N



T7I : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
T7I 8b8u Open in New Window Bound ligand 2 1
T7I 8c0a Open in New Window Bound ligand 2 1