Chemical Components in the PDB

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93T : Summary

Code

93T

One-letter code

X

Molecule name

3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Formula

C17 H16 Br N3 O2

Formal charge

0

Molecular weight

374.232 Da

SMILES

TypeProgramVersionDescriptor
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

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
93T

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-13

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAG CAI C C doub 1.38 N Y
2 CAG CAQ C C sing 1.38 N Y
3 CAI CAS C C sing 1.39 N Y
4 BR CAQ BR C sing 1.89 N N
5 CAJ CAV C C doub 1.39 N Y
6 CAJ CAT C C sing 1.4 N Y
7 CAQ CAF C C doub 1.38 N Y
8 CAS CAT C C sing 1.48 N N
9 CAS CAH C C doub 1.39 N Y
10 NAM CAV N C sing 1.34 N Y
11 NAM CAP N C doub 1.31 N Y
12 CAV NAW C N sing 1.37 N Y
13 CAT NAN C N doub 1.32 N Y
14 CAA CAP C C sing 1.51 N N
15 CAF CAH C C sing 1.38 N Y
16 CAP CAU C C sing 1.4 N Y
17 NAN NAW N N sing 1.4 N Y
18 NAW CAR N C sing 1.36 N Y
19 CAU CAR C C doub 1.36 N Y
20 CAU CAL C C sing 1.51 N N
21 CAR CAB C C sing 1.51 N N
22 OAD CAO O C doub 1.21 N N
23 CAL CAK C C sing 1.53 N N
24 CAO OAC C O sing 1.34 N N
25 CAO CAK C C sing 1.51 N N
26 CAH H1 C H sing 1.08 N N
27 CAF H2 C H sing 1.08 N N
28 CAG H3 C H sing 1.08 N N
29 CAI H4 C H sing 1.08 N N
30 CAJ H5 C H sing 1.08 N N
31 CAB H6 C H sing 1.09 N N
32 CAB H7 C H sing 1.09 N N
33 CAB H8 C H sing 1.09 N N
34 CAA H9 C H sing 1.09 N N
35 CAA H10 C H sing 1.09 N N
36 CAA H11 C H sing 1.09 N N
37 CAL H12 C H sing 1.09 N N
38 CAL H13 C H sing 1.09 N N
39 CAK H14 C H sing 1.09 N N
40 CAK H15 C H sing 1.09 N N
41 OAC H16 O H sing 0.97 N N



93T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
93T 5np8 Open in New Window Bound ligand 1 1