Chemical Components in the PDB

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Z7F : Summary

Code

Z7F

One-letter code

X

Molecule name

trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 4-[[(3~{a}~{R},9~{b}~{R})-7-[(2-chloranyl-6-fluoranyl-phenyl)methoxy]-9~{b}-(4-fluorophenyl)sulfonyl-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid

Formula

C33 H32 Cl F2 N O6 S

Formal charge

0

Molecular weight

644.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(OCc1c(cccc1F)Cl)cc3c(cc2)C4(C(CC3)N(CC4)C(=O)C5CCC(CC5)C(=O)O)S(c6ccc(cc6)F)(=O)=O
SMILES CACTVS 3.385 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)COc2ccc3c(c2)CCC4C3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)COc2ccc3c(c2)CC[C@@H]4[C@]3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F

IUPAC InChI

InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20-,21-,30-,33-/m1/s1

IUPAC InChI key

MWCCYYVYYDJWMW-KYNBKCAXSA-N
Z7F

wwPDB Information

Atom count

76 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-05

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned



Z7F : Atoms of Molecule

Total Number of Atoms: 76
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -3.316 -0.961 0.259
2 C2 C C2 N Y N 0 -2.853 -0.741 -1.031
3 C3 C C3 N Y N 0 -1.512 -0.521 -1.25
4 C4 C C4 N Y N 0 -0.607 -0.515 -0.192
5 C5 C C5 N Y N 0 -1.069 -0.733 1.087
6 C6 C C6 N Y N 0 -2.42 -0.949 1.314
7 C7 C C7 R N N 0 0.834 -0.27 -0.513
8 C8 C C8 R N N 0 1.71 -0.087 0.736
9 C9 C C9 N N N 0 1.276 -1.078 1.819
10 C10 C C10 N N N 0 -0.141 -0.739 2.274
11 C11 C C11 N N N 0 1.46 -1.519 -1.177
12 C12 C C12 N N N 0 2.963 -1.354 -0.864
13 N1 N N1 N N N 0 3.072 -0.459 0.298
14 S1 S S1 N N N 0 0.989 1.176 -1.597
15 O1 O O1 N N N 0 -4.638 -1.179 0.484
16 O2 O O2 N N N 0 2.34 1.613 -1.654
17 O3 O O3 N N N 0 0.227 0.995 -2.782
18 C13 C C13 N Y N 0 0.152 2.464 -0.734
19 C14 C C14 N Y N 0 -1.206 2.648 -0.916
20 C15 C C15 N Y N 0 -1.863 3.658 -0.239
21 C16 C C16 N Y N 0 -1.162 4.485 0.621
22 C17 C C17 N Y N 0 0.198 4.3 0.803
23 C18 C C18 N Y N 0 0.853 3.286 0.129
24 F1 F F1 N N N 0 -1.803 5.473 1.283
25 C19 C C19 N N N 0 -5.5 -1.176 -0.655
26 C20 C C20 N Y N 0 -6.918 -1.433 -0.213
27 C21 C C21 N Y N 0 -7.396 -2.73 -0.138
28 C22 C C22 N Y N 0 -8.697 -2.965 0.273
29 C23 C C23 N Y N 0 -9.517 -1.905 0.609
30 C24 C C24 N Y N 0 -9.04 -0.609 0.533
31 C25 C C25 N Y N 0 -7.741 -0.373 0.123
32 C26 C C26 N N N 0 4.221 -0.047 0.868
33 O4 O O4 N N N 0 4.191 0.618 1.881
34 C27 C C27 N N N 0 5.544 -0.413 0.246
35 C28 C C28 N N N 0 6.589 0.643 0.613
36 C29 C C29 N N N 0 7.933 0.271 -0.019
37 C30 C C30 N N N 0 8.382 -1.094 0.504
38 C31 C C31 N N N 0 7.337 -2.15 0.137
39 C32 C C32 N N N 0 5.994 -1.779 0.769
40 CL1 CL CL1 N N N 0 -7.141 1.254 0.035
41 F2 F F2 N N N 0 -6.593 -3.766 -0.466
42 C33 C C33 N N N 0 9.705 -1.46 -0.118
43 O5 O O5 N N N 0 10.234 -0.706 -0.899
44 O6 O O6 N N N 0 10.295 -2.624 0.196
45 H1 H H1 N N N 0 -3.544 -0.744 -1.862
46 H2 H H2 N N N 0 -1.157 -0.351 -2.256
47 H3 H H3 N N N 0 -2.775 -1.114 2.321
48 H4 H H4 N N N 0 1.666 0.939 1.102
49 H6 H H5 N N N 0 1.295 -2.09 1.414
50 H5 H H6 N N N 0 1.956 -1.012 2.667
51 H8 H H7 N N N 0 -0.145 0.244 2.743
52 H7 H H8 N N N 0 -0.478 -1.485 2.994
53 H9 H H9 N N N 0 1.07 -2.432 -0.727
54 H10 H H10 N N N 0 1.286 -1.512 -2.253
55 H11 H H11 N N N 0 3.401 -2.324 -0.627
56 H12 H H12 N N N 0 3.474 -0.914 -1.72
57 H13 H H13 N N N 0 -1.753 2.003 -1.588
58 H14 H H14 N N N 0 -2.924 3.802 -0.382
59 H15 H H15 N N N 0 0.747 4.944 1.474
60 H16 H H16 N N N 0 1.913 3.138 0.274
61 H17 H H17 N N N 0 -5.444 -0.207 -1.151
62 H18 H H18 N N N 0 -5.188 -1.957 -1.349
63 H22 H H22 N N N 0 5.437 -0.456 -0.838
64 H19 H H19 N N N 0 -9.07 -3.977 0.332
65 H20 H H20 N N N 0 -10.532 -2.089 0.93
66 H21 H H21 N N N 0 -9.683 0.218 0.795
67 H23 H H23 N N N 0 6.27 1.616 0.24
68 H24 H H24 N N N 0 6.697 0.686 1.697
69 H26 H H25 N N N 0 7.825 0.228 -1.102
70 H25 H H26 N N N 0 8.677 1.023 0.243
71 H27 H H27 N N N 0 8.49 -1.051 1.588
72 H29 H H28 N N N 0 7.229 -2.193 -0.947
73 H28 H H29 N N N 0 7.657 -3.123 0.51
74 H30 H H30 N N N 0 6.101 -1.735 1.852
75 H31 H H31 N N N 0 5.249 -2.53 0.507
76 H32 H H32 N N N 0 11.143 -2.815 -0.228



Z7F : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 S1 O S doub 1.42 N N
2 C22 C23 C C doub 1.38 N Y
3 C22 C21 C C sing 1.38 N Y
4 O3 S1 O S doub 1.42 N N
5 F2 C21 F C sing 1.35 N N
6 C23 C24 C C sing 1.38 N Y
7 S1 C7 S C sing 1.81 N N
8 S1 C13 S C sing 1.76 N N
9 C11 C12 C C sing 1.54 N N
10 C11 C7 C C sing 1.55 N N
11 C21 C20 C C doub 1.38 N Y
12 C3 C2 C C doub 1.38 N Y
13 C3 C4 C C sing 1.39 N Y
14 C12 N1 C N sing 1.47 N N
15 C7 C4 C C sing 1.5 N N
16 C7 C8 C C sing 1.54 N N
17 C13 C18 C C doub 1.38 N Y
18 C13 C14 C C sing 1.38 N Y
19 C24 C25 C C doub 1.38 N Y
20 C18 C17 C C sing 1.38 N Y
21 C2 C1 C C sing 1.39 N Y
22 C29 C28 C C sing 1.53 N N
23 C29 C30 C C sing 1.53 N N
24 C20 C25 C C sing 1.38 N Y
25 C20 C19 C C sing 1.51 N N
26 C4 C5 C C doub 1.38 N Y
27 N1 C26 N C sing 1.35 N N
28 N1 C8 N C sing 1.48 N N
29 O6 C33 O C sing 1.34 N N
30 C27 C28 C C sing 1.53 N N
31 C27 C26 C C sing 1.51 N N
32 C27 C32 C C sing 1.53 N N
33 C14 C15 C C doub 1.38 N Y
34 C26 O4 C O doub 1.21 N N
35 C25 CL1 C CL sing 1.74 N N
36 C33 O5 C O doub 1.21 N N
37 C33 C30 C C sing 1.51 N N
38 C8 C9 C C sing 1.53 N N
39 C17 C16 C C doub 1.38 N Y
40 C30 C31 C C sing 1.53 N N
41 C31 C32 C C sing 1.53 N N
42 C19 O1 C O sing 1.43 N N
43 C1 O1 C O sing 1.36 N N
44 C1 C6 C C doub 1.38 N Y
45 C15 C16 C C sing 1.38 N Y
46 C5 C6 C C sing 1.39 N Y
47 C5 C10 C C sing 1.51 N N
48 C16 F1 C F sing 1.35 N N
49 C9 C10 C C sing 1.53 N N
50 C2 H1 C H sing 1.08 N N
51 C3 H2 C H sing 1.08 N N
52 C6 H3 C H sing 1.08 N N
53 C8 H4 C H sing 1.09 N N
54 C9 H6 C H sing 1.09 N N
55 C9 H5 C H sing 1.09 N N
56 C10 H8 C H sing 1.09 N N
57 C10 H7 C H sing 1.09 N N
58 C11 H9 C H sing 1.09 N N
59 C11 H10 C H sing 1.09 N N
60 C12 H11 C H sing 1.09 N N
61 C12 H12 C H sing 1.09 N N
62 C14 H13 C H sing 1.08 N N
63 C15 H14 C H sing 1.08 N N
64 C17 H15 C H sing 1.08 N N
65 C18 H16 C H sing 1.08 N N
66 C19 H17 C H sing 1.09 N N
67 C19 H18 C H sing 1.09 N N
68 C22 H19 C H sing 1.08 N N
69 C23 H20 C H sing 1.08 N N
70 C24 H21 C H sing 1.08 N N
71 C27 H22 C H sing 1.09 N N
72 C28 H23 C H sing 1.09 N N
73 C28 H24 C H sing 1.09 N N
74 C29 H26 C H sing 1.09 N N
75 C29 H25 C H sing 1.09 N N
76 C30 H27 C H sing 1.09 N N
77 C31 H29 C H sing 1.09 N N
78 C31 H28 C H sing 1.09 N N
79 C32 H30 C H sing 1.09 N N
80 C32 H31 C H sing 1.09 N N
81 O6 H32 O H sing 0.97 N N



Z7F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Z7F 6xae Open in New Window Bound ligand 1 1