Chemical Components in the PDB

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5ZH : Summary

Code

5ZH

One-letter code

X

Molecule name

8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one

Formula

C26 H22 F3 N7 O2

Formal charge

0

Molecular weight

521.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6)C(=O)N3
Canonical SMILES CACTVS 3.385 COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6)C(=O)N3

IUPAC InChI

InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)

IUPAC InChI key

RGHLRMNPUGUZEY-UHFFFAOYSA-N
5ZH

wwPDB Information

Atom count

60 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-03

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



5ZH : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAU C C1 N N N 0 3.587 0.053 0.084
2 CAV C C2 N N N 0 5.113 0.162 0.031
3 NAW N N1 N N N 0 5.673 -0.195 1.342
4 CAX C C3 N N N 0 5.294 -1.565 1.718
5 CAY C C4 N N N 0 3.768 -1.673 1.771
6 NAT N N2 N N N 0 3.209 -1.316 0.46
7 CAQ C C5 N Y N 0 1.82 -1.473 0.449
8 CAR C C6 N Y N 0 1.233 -2.411 -0.391
9 CAZ C C7 N N N 0 2.094 -3.261 -1.29
10 FBB F F1 N N N 0 2.982 -4.012 -0.512
11 FBC F F2 N N N 0 1.283 -4.123 -2.034
12 FBA F F3 N N N 0 2.818 -2.436 -2.158
13 CAS C C8 N Y N 0 -0.138 -2.566 -0.401
14 CAP C C9 N Y N 0 1.026 -0.694 1.282
15 CAO C C10 N Y N 0 -0.345 -0.849 1.271
16 CAN C C11 N Y N 0 -0.932 -1.783 0.427
17 NAK N N3 N Y N 0 -2.326 -1.94 0.415
18 CAG C C12 N Y N 0 -3.254 -0.957 0.265
19 CAF C C13 N Y N 0 -3.194 0.496 0.076
20 CAE C C14 N Y N 0 -1.968 1.159 0.018
21 NAL N N4 N Y N 0 -3.036 -3.143 0.55
22 NAM N N5 N Y N 0 -4.298 -2.895 0.49
23 CAH C C15 N Y N 0 -4.502 -1.579 0.318
24 CAI C C16 N N N 0 -5.708 -0.755 0.183
25 OBD O O1 N N N 0 -6.805 -1.281 0.227
26 NAJ N N6 N N N 0 -5.613 0.575 0.011
27 CAA C C17 N Y N 0 -4.392 1.222 -0.046
28 CAB C C18 N Y N 0 -4.343 2.602 -0.226
29 CAC C C19 N Y N 0 -3.132 3.251 -0.284
30 CAD C C20 N Y N 0 -1.937 2.535 -0.162
31 CBE C C21 N Y N 0 -0.637 3.246 -0.227
32 CBF C C22 N Y N 0 0.559 2.542 -0.112
33 NBG N N7 N Y N 0 1.717 3.169 -0.169
34 CBJ C C23 N Y N 0 -0.594 4.632 -0.409
35 CBI C C24 N Y N 0 0.642 5.249 -0.463
36 CBH C C25 N Y N 0 1.791 4.48 -0.335
37 OBK O O2 N N N 0 3.007 5.079 -0.387
38 CBL C C26 N N N 0 4.153 4.235 -0.255
39 H1 H H1 N N N 0 3.198 0.754 0.823
40 H2 H H2 N N N 0 3.171 0.289 -0.895
41 H3 H H3 N N N 0 5.5 -0.52 -0.727
42 H4 H H4 N N N 0 5.396 1.184 -0.219
43 H5 H H5 N N N 0 6.675 -0.082 1.35
44 H7 H H7 N N N 0 5.683 -2.265 0.979
45 H8 H H8 N N N 0 5.71 -1.801 2.697
46 H9 H H9 N N N 0 3.485 -2.695 2.022
47 H10 H H10 N N N 0 3.382 -0.992 2.529
48 H11 H H11 N N N 0 -0.595 -3.295 -1.054
49 H12 H H12 N N N 0 1.482 0.032 1.939
50 H13 H H13 N N N 0 -0.962 -0.244 1.918
51 H14 H H14 N N N 0 -1.047 0.604 0.112
52 H15 H H15 N N N 0 -6.426 1.097 -0.076
53 H16 H H16 N N N 0 -5.26 3.166 -0.319
54 H17 H H17 N N N 0 -3.103 4.322 -0.424
55 H18 H H18 N N N 0 0.538 1.47 0.024
56 H19 H H19 N N N 0 -1.503 5.206 -0.506
57 H20 H H20 N N N 0 0.712 6.318 -0.603
58 H21 H H21 N N N 0 5.058 4.84 -0.314
59 H22 H H22 N N N 0 4.119 3.724 0.707
60 H23 H H23 N N N 0 4.156 3.498 -1.058



5ZH : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBL OBK C O sing 1.43 N N
2 CAC CAB C C doub 1.38 N Y
3 CAC CAD C C sing 1.4 N Y
4 NBG CBF N C doub 1.32 N Y
5 NBG CBH N C sing 1.32 N Y
6 OBK CBH O C sing 1.36 N N
7 CAB CAA C C sing 1.39 N Y
8 CBF CBE C C sing 1.39 N Y
9 CBH CBI C C doub 1.39 N Y
10 CBE CAD C C sing 1.48 N N
11 CBE CBJ C C doub 1.4 N Y
12 CBI CBJ C C sing 1.38 N Y
13 CAD CAE C C doub 1.39 N Y
14 CAA NAJ C N sing 1.38 N N
15 CAA CAF C C doub 1.41 N Y
16 NAJ CAI N C sing 1.34 N N
17 CAE CAF C C sing 1.39 N Y
18 CAF CAG C C sing 1.47 N N
19 CAI OBD C O doub 1.22 N N
20 CAI CAH C C sing 1.47 N N
21 CAO CAP C C doub 1.38 N Y
22 CAO CAN C C sing 1.39 N Y
23 CAG CAH C C doub 1.4 N Y
24 CAG NAK C N sing 1.36 N Y
25 CAH NAM C N sing 1.34 N Y
26 CAP CAQ C C sing 1.39 N Y
27 NAK CAN N C sing 1.4 N N
28 NAK NAL N N sing 1.4 N Y
29 NAM NAL N N doub 1.29 N Y
30 CAN CAS C C doub 1.39 N Y
31 CAU NAT C N sing 1.47 N N
32 CAU CAV C C sing 1.53 N N
33 CAQ NAT C N sing 1.4 N N
34 CAQ CAR C C doub 1.39 N Y
35 CAY NAT C N sing 1.47 N N
36 CAY CAX C C sing 1.53 N N
37 CAV NAW C N sing 1.47 N N
38 NAW CAX N C sing 1.47 N N
39 CAS CAR C C sing 1.38 N Y
40 CAR CAZ C C sing 1.51 N N
41 CAZ FBC C F sing 1.4 N N
42 CAZ FBA C F sing 1.4 N N
43 CAZ FBB C F sing 1.4 N N
44 CAU H1 C H sing 1.09 N N
45 CAU H2 C H sing 1.09 N N
46 CAV H3 C H sing 1.09 N N
47 CAV H4 C H sing 1.09 N N
48 NAW H5 N H sing 1.01 N N
49 CAX H7 C H sing 1.09 N N
50 CAX H8 C H sing 1.09 N N
51 CAY H9 C H sing 1.09 N N
52 CAY H10 C H sing 1.09 N N
53 CAS H11 C H sing 1.08 N N
54 CAP H12 C H sing 1.08 N N
55 CAO H13 C H sing 1.08 N N
56 CAE H14 C H sing 1.08 N N
57 NAJ H15 N H sing 0.97 N N
58 CAB H16 C H sing 1.08 N N
59 CAC H17 C H sing 1.08 N N
60 CBF H18 C H sing 1.08 N N
61 CBJ H19 C H sing 1.08 N N
62 CBI H20 C H sing 1.08 N N
63 CBL H21 C H sing 1.09 N N
64 CBL H22 C H sing 1.09 N N
65 CBL H23 C H sing 1.09 N N



5ZH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5ZH 7vbt Open in New Window Bound ligand 2 1