Chemical Components in the PDB

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ZF7 : Summary

Code

ZF7

One-letter code

X

Molecule name

(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Synonyms

BIO-32546

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},5~{S})-8-[(1~{S})-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxy-naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Formula

C28 H31 F6 N O3

Formal charge

0

Molecular weight

543.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O
SMILES CACTVS 3.385 C[CH](N1[CH]2CC[CH]1C[CH](C2)C(O)=O)c3ccc4ccc(O[CH]5CC[CH](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4[C@@H]5CC[C@H]4CC(C5)C(=O)O

IUPAC InChI

InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1

IUPAC InChI key

PZASAAIJIFDWSB-CUWQMCGTSA-N
ZF7

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-16

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned



ZF7 : Atoms of Molecule

Total Number of Atoms: 69
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 4.847 -0.431 -0.844
2 C4 C C1 N Y N 0 1.578 -2.94 -0.402
3 C5 C C2 N Y N 0 2.608 -2.163 -0.835
4 C6 C C3 N Y N 0 2.449 -0.788 -1.002
5 C7 C C4 S N N 0 3.612 0.04 -1.484
6 C8 C C5 N N N 0 3.741 -0.096 -3.003
7 C10 C C6 N N N 0 5.115 1.318 0.769
8 C13 C C7 N N N 0 7.3 -0.382 0.712
9 C15 C C8 N N N 0 7.282 -0.371 -0.819
10 C17 C C9 N Y N 0 1.26 -0.183 -0.737
11 C20 C C10 N N N 0 -1.262 1.122 -0.18
12 C21 C C11 N Y N 0 -2.104 -1.142 0.43
13 C22 C C12 N N N 0 -4.303 -1.407 1.293
14 C24 C C13 N N N 0 -5.835 0.557 1.492
15 C26 C C14 N N N 0 -7.398 1.116 -0.375
16 C28 C C15 N N N 0 -5.192 -1.988 0.192
17 C1 C C16 N Y N 0 -1.942 -2.52 0.597
18 C11 C C17 N N N 0 5.912 1.686 -0.5
19 C12 C C18 N N N 0 5.987 -0.967 1.241
20 C14 C C19 N N N 0 7.46 1.027 1.222
21 C16 C C20 S N N 0 6.019 0.365 -1.296
22 C18 C C21 N Y N 0 0.172 -0.952 -0.288
23 C19 C C22 N Y N 0 -1.07 -0.362 -0.005
24 C2 C C23 N Y N 0 -0.753 -3.123 0.327
25 C23 C C24 N N N 0 -5.16 -0.583 2.257
26 C25 C C25 N N N 0 -6.723 -0.024 0.391
27 C27 C C26 N N N 0 -5.867 -0.848 -0.573
28 C3 C C27 N Y N 0 0.332 -2.351 -0.123
29 C9 C C28 R N N 0 4.812 -0.191 0.624
30 F1 F F1 N N N 0 -1.134 1.452 -1.534
31 F2 F F2 N N N 0 -2.536 1.484 0.27
32 F3 F F3 N N N 0 -0.293 1.808 0.56
33 F4 F F4 N N N 0 -6.421 1.936 -0.948
34 F5 F F5 N N N 0 -8.211 0.585 -1.382
35 F6 F F6 N N N 0 -8.181 1.87 0.507
36 O1 O O1 N N N 0 8.064 1.842 0.565
37 O2 O O2 N N N 0 6.933 1.377 2.406
38 O3 O O3 N N N 0 -3.305 -0.569 0.708
39 H2 H H2 N N N 0 1.715 -4.003 -0.277
40 H3 H H3 N N N 0 3.563 -2.618 -1.052
41 H4 H H4 N N N 0 3.445 1.086 -1.226
42 H5 H H5 N N N 0 2.824 0.254 -3.478
43 H6 H H6 N N N 0 4.582 0.503 -3.351
44 H7 H H7 N N N 0 3.908 -1.142 -3.261
45 H8 H H8 N N N 0 5.715 1.501 1.66
46 H9 H H9 N N N 0 4.187 1.889 0.814
47 H10 H H10 N N N 0 8.134 -0.991 1.061
48 H11 H H11 N N N 0 8.167 0.144 -1.191
49 H12 H H12 N N N 0 7.272 -1.395 -1.191
50 H13 H H13 N N N 0 1.151 0.884 -0.871
51 H14 H H14 N N N 0 -3.822 -2.219 1.839
52 H15 H H15 N N N 0 -6.445 1.144 2.179
53 H16 H H16 N N N 0 -5.073 1.196 1.046
54 H17 H H17 N N N 0 -4.582 -2.575 -0.495
55 H18 H H18 N N N 0 -5.953 -2.627 0.638
56 H19 H H19 N N N 0 -2.775 -3.116 0.942
57 H20 H H20 N N N 0 5.377 2.437 -1.081
58 H21 H H21 N N N 0 6.905 2.049 -0.232
59 H22 H H22 N N N 0 5.917 -2.018 0.961
60 H23 H H23 N N N 0 5.957 -0.876 2.326
61 H24 H H24 N N N 0 6.014 0.532 -2.373
62 H28 H H28 N N N 0 -7.485 -0.663 0.837
63 H25 H H25 N N N 0 -0.642 -4.188 0.46
64 H26 H H26 N N N 0 -5.921 -1.222 2.704
65 H27 H H27 N N N 0 -4.527 -0.169 3.042
66 H29 H H29 N N N 0 -5.105 -0.209 -1.02
67 H30 H H30 N N N 0 -6.5 -1.262 -1.358
68 H31 H H31 N N N 0 3.858 -0.465 1.073
69 H32 H H32 N N N 0 7.062 2.292 2.691



ZF7 : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F6 C26 F C sing 1.4 N N
2 C11 C10 C C sing 1.54 N N
3 C11 C16 C C sing 1.55 N N
4 F5 C26 F C sing 1.4 N N
5 C10 C9 C C sing 1.55 N N
6 F2 C20 F C sing 1.4 N N
7 F3 C20 F C sing 1.4 N N
8 F1 C20 F C sing 1.4 N N
9 C26 F4 C F sing 1.4 N N
10 C26 C25 C C sing 1.53 N N
11 C20 C19 C C sing 1.51 N N
12 C27 C25 C C sing 1.53 N N
13 C27 C28 C C sing 1.53 N N
14 C16 C15 C C sing 1.54 N N
15 C16 N1 C N sing 1.49 N N
16 C9 C12 C C sing 1.54 N N
17 C9 N1 C N sing 1.49 N N
18 C15 C13 C C sing 1.53 N N
19 C25 C24 C C sing 1.53 N N
20 O1 C14 O C doub 1.21 N N
21 C12 C13 C C sing 1.53 N N
22 N1 C7 N C sing 1.47 N N
23 C28 C22 C C sing 1.53 N N
24 C7 C8 C C sing 1.53 N N
25 C7 C6 C C sing 1.51 N N
26 C17 C6 C C doub 1.36 N Y
27 C17 C18 C C sing 1.41 N Y
28 C14 C13 C C sing 1.51 N N
29 C14 O2 C O sing 1.34 N N
30 C19 C18 C C doub 1.4 N Y
31 C19 C21 C C sing 1.37 N Y
32 O3 C21 O C sing 1.36 N N
33 O3 C22 O C sing 1.43 N N
34 C24 C23 C C sing 1.53 N N
35 C6 C5 C C sing 1.39 N Y
36 C18 C3 C C sing 1.42 N Y
37 C21 C1 C C doub 1.4 N Y
38 C22 C23 C C sing 1.53 N N
39 C5 C4 C C doub 1.36 N Y
40 C3 C4 C C sing 1.41 N Y
41 C3 C2 C C doub 1.41 N Y
42 C1 C2 C C sing 1.36 N Y
43 C4 H2 C H sing 1.08 N N
44 C5 H3 C H sing 1.08 N N
45 C7 H4 C H sing 1.09 N N
46 C8 H5 C H sing 1.09 N N
47 C8 H6 C H sing 1.09 N N
48 C8 H7 C H sing 1.09 N N
49 C10 H8 C H sing 1.09 N N
50 C10 H9 C H sing 1.09 N N
51 C13 H10 C H sing 1.09 N N
52 C15 H11 C H sing 1.09 N N
53 C15 H12 C H sing 1.09 N N
54 C17 H13 C H sing 1.08 N N
55 C22 H14 C H sing 1.09 N N
56 C24 H15 C H sing 1.09 N N
57 C24 H16 C H sing 1.09 N N
58 C28 H17 C H sing 1.09 N N
59 C28 H18 C H sing 1.09 N N
60 C1 H19 C H sing 1.08 N N
61 C11 H20 C H sing 1.09 N N
62 C11 H21 C H sing 1.09 N N
63 C12 H22 C H sing 1.09 N N
64 C12 H23 C H sing 1.09 N N
65 C16 H24 C H sing 1.09 N N
66 C2 H25 C H sing 1.08 N N
67 C23 H26 C H sing 1.09 N N
68 C23 H27 C H sing 1.09 N N
69 C25 H28 C H sing 1.09 N N
70 C27 H29 C H sing 1.09 N N
71 C27 H30 C H sing 1.09 N N
72 C9 H31 C H sing 1.09 N N
73 O2 H32 O H sing 0.97 N N



ZF7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZF7 7mfh Open in New Window Bound ligand 1 1