Chemical Components in the PDB

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8Z8 : Summary

Code

8Z8

One-letter code

X

Molecule name

5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Formula

C19 H17 Cl F3 N5 O

Formal charge

0

Molecular weight

423.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
SMILES OpenEye OEToolkits 2.0.6 COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
Canonical SMILES CACTVS 3.385 CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F

IUPAC InChI

InChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+

IUPAC InChI key

QLFREGOMFNYDON-GDNZZTSVSA-N
8Z8

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-29

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned



8Z8 : Atoms of Molecule

Total Number of Atoms: 46
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 -1.189 -0.783 -0.002
2 CAB C C2 N Y N 0 0.141 -1.19 -0.066
3 CAD C C3 N Y N 0 -0.597 -3.439 0.035
4 CAF C C4 N Y N 0 -2.192 -1.762 0.087
5 CAI C C5 R N N 0 3.956 0.269 0.395
6 CAJ C C6 N N N 0 2.875 0.29 1.48
7 CAK C C7 R N N 0 1.551 0.755 0.853
8 CAL C C8 N Y N 0 -1.54 0.659 -0.02
9 CAM C C9 N Y N 0 -1.748 1.344 1.178
10 CAN C C10 N Y N 0 -2.074 2.687 1.155
11 CAO C C11 N Y N 0 -2.194 3.352 -0.054
12 CAP C C12 N Y N 0 -1.989 2.677 -1.245
13 CAQ C C13 N Y N 0 -1.656 1.336 -1.234
14 CAU C C14 S N N 0 2.114 -0.051 -1.26
15 CAV C C15 N N N 0 3.48 -0.576 -0.791
16 FAR F F1 N N N 0 -2.514 4.665 -0.07
17 CAX C C16 N N N 0 5.235 2.273 0.694
18 CAY C C17 N N N 0 1.842 2.02 0.014
19 CAZ C C18 N N N 0 2.215 1.487 -1.385
20 CBB C C19 N Y N 0 1.28 -4.529 -0.054
21 FAS F F2 N N N 0 -1.632 0.695 2.358
22 FAT F F3 N N N 0 -1.451 0.68 -2.397
23 NAC N N1 N Y N 0 0.416 -2.526 -0.047
24 NAE N N2 N Y N 0 -1.873 -3.039 0.102
25 NAH N N3 N N N 0 1.155 -0.265 -0.148
26 NBA N N4 N Y N 0 1.608 -3.261 -0.102
27 NBC N N5 N Y N 0 -0.039 -4.645 0.035
28 OAW O O1 N N N 0 4.212 1.604 -0.045
29 CL1 CL CL1 N N N 0 -3.86 -1.287 0.177
30 H1 H H1 N N N 0 4.871 -0.161 0.803
31 H2 H H2 N N N 0 2.752 -0.711 1.892
32 H3 H H3 N N N 0 3.167 0.978 2.273
33 H4 H H4 N N N 0 0.777 0.917 1.604
34 H5 H H5 N N N 0 -2.236 3.218 2.082
35 H6 H H6 N N N 0 -2.084 3.201 -2.185
36 H10 H H10 N N N 0 4.946 2.331 1.744
37 H7 H H7 N N N 0 1.786 -0.528 -2.184
38 H8 H H8 N N N 0 4.2 -0.499 -1.606
39 H9 H H9 N N N 0 3.385 -1.617 -0.482
40 H11 H H11 N N N 0 6.17 1.72 0.604
41 H12 H H12 N N N 0 5.37 3.28 0.299
42 H13 H H13 N N N 0 0.954 2.65 -0.044
43 H14 H H14 N N N 0 2.675 2.576 0.443
44 H15 H H15 N N N 0 3.232 1.78 -1.644
45 H16 H H16 N N N 0 1.511 1.854 -2.131
46 H17 H H17 N N N 0 1.978 -5.353 -0.075



8Z8 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBB NBC C N sing 1.33 N Y
2 CBB NBA C N doub 1.31 N Y
3 NBC CAD N C doub 1.33 N Y
4 NBA NAC N N sing 1.4 N Y
5 CAY CAZ C C sing 1.54 N N
6 CAY CAK C C sing 1.55 N N
7 CAD NAC C N sing 1.37 N Y
8 CAD NAE C N sing 1.34 N Y
9 NAC CAB N C sing 1.36 N Y
10 CAZ CAU C C sing 1.55 N N
11 CAK NAH C N sing 1.48 N N
12 CAK CAJ C C sing 1.54 N N
13 NAE CAF N C doub 1.32 N Y
14 CAB NAH C N sing 1.37 N N
15 CAB CAA C C doub 1.39 N Y
16 NAH CAU N C sing 1.48 N N
17 CAJ CAI C C sing 1.53 N N
18 OAW CAI O C sing 1.43 N N
19 OAW CAX O C sing 1.43 N N
20 CAU CAV C C sing 1.54 N N
21 CAF CAA C C sing 1.4 N Y
22 CAF CL1 C CL sing 1.74 N N
23 CAA CAL C C sing 1.48 N N
24 CAI CAV C C sing 1.53 N N
25 FAT CAQ F C sing 1.35 N N
26 CAL CAQ C C doub 1.39 N Y
27 CAL CAM C C sing 1.4 N Y
28 CAQ CAP C C sing 1.38 N Y
29 FAS CAM F C sing 1.35 N N
30 CAM CAN C C doub 1.38 N Y
31 CAP CAO C C doub 1.38 N Y
32 CAN CAO C C sing 1.39 N Y
33 CAO FAR C F sing 1.35 N N
34 CAI H1 C H sing 1.09 N N
35 CAJ H2 C H sing 1.09 N N
36 CAJ H3 C H sing 1.09 N N
37 CAK H4 C H sing 1.09 N N
38 CAN H5 C H sing 1.08 N N
39 CAP H6 C H sing 1.08 N N
40 CAU H7 C H sing 1.09 N N
41 CAV H8 C H sing 1.09 N N
42 CAV H9 C H sing 1.09 N N
43 CAX H10 C H sing 1.09 N N
44 CAX H11 C H sing 1.09 N N
45 CAX H12 C H sing 1.09 N N
46 CAY H13 C H sing 1.09 N N
47 CAY H14 C H sing 1.09 N N
48 CAZ H15 C H sing 1.09 N N
49 CAZ H16 C H sing 1.09 N N
50 CBB H17 C H sing 1.08 N N



8Z8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8Z8 5njh Open in New Window Bound ligand 1 1