Chemical Components in the PDB

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N1V : Summary

Code

N1V

One-letter code

X

Molecule name

(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
OpenEye OEToolkits 2.0.7 [(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-yl] sulfamate

Formula

C28 H35 N O3 S

Formal charge

0

Molecular weight

465.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)\C(=C)c4ccccc4
SMILES CACTVS 3.385 CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC1=C(C2(CCC(C2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1

IUPAC InChI key

TUITYPXKFZGOFR-NSVAZKTRSA-N
N1V

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-30

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned



N1V : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C25 C C1 N Y N 0 -1.395 3.029 0.676
2 C24 C C2 N Y N 0 -1.32 4.217 1.373
3 C26 C C3 S N N 0 0.049 -2.329 0.909
4 C23 C C4 N Y N 0 -0.653 4.271 2.584
5 C22 C C5 N Y N 0 -0.058 3.136 3.104
6 C21 C C6 N Y N 0 -0.127 1.941 2.417
7 C20 C C7 N Y N 0 -0.798 1.88 1.196
8 C19 C C8 N N N 0 -0.88 0.602 0.457
9 C18 C C9 N N N 0 6.83 2.557 -1.633
10 C17 C C10 N N N 0 5.376 2.808 -2.038
11 C16 C C11 N N N 0 4.465 1.816 -1.311
12 C15 C C12 N N N 0 3.011 2.067 -1.716
13 C11 C C13 N N N 0 -0.551 -1.051 -1.159
14 C12 C C14 N N N 0 -0.25 0.35 -0.677
15 C13 C C15 N N N 0 0.647 1.326 -1.394
16 C14 C C16 N N N 0 2.101 1.075 -0.988
17 C10 C C17 R N N 0 -1.123 -1.781 0.079
18 C01 C C18 N N N 0 -4.006 -0.311 1.671
19 C02 C C19 N N N 0 -3.166 -0.388 0.648
20 C03 C C20 N Y N 0 -3.674 -0.275 -0.735
21 C04 C C21 N Y N 0 -4.119 0.955 -1.22
22 C05 C C22 N Y N 0 -4.592 1.054 -2.513
23 C06 C C23 N Y N 0 -4.626 -0.064 -3.327
24 C07 C C24 N Y N 0 -4.187 -1.287 -2.852
25 C08 C C25 N Y N 0 -3.705 -1.397 -1.564
26 C09 C C26 R N N 0 -1.694 -0.59 0.896
27 C32 C C27 N N N 0 -0.109 -1.796 2.339
28 C33 C C28 N N N 0 -1.381 -0.931 2.362
29 N30 N N1 N N N 0 2.142 -4.064 -0.662
30 O27 O O1 N N N 0 1.287 -1.878 0.357
31 O29 O O2 N N N 0 2.276 -3.511 1.739
32 O31 O O3 N N N 0 3.602 -2.213 0.065
33 S28 S S1 N N N 0 2.42 -2.888 0.47
34 H251 H H1 N N N 0 -1.92 2.987 -0.267
35 H241 H H2 N N N 0 -1.782 5.107 0.972
36 H261 H H3 N N N 0 0.021 -3.418 0.914
37 H231 H H4 N N N 0 -0.596 5.204 3.125
38 H221 H H5 N N N 0 0.462 3.184 4.05
39 H211 H H6 N N N 0 0.338 1.055 2.824
40 H183 H H7 N N N 0 7.112 1.539 -1.903
41 H181 H H8 N N N 0 7.478 3.263 -2.151
42 H182 H H9 N N N 0 6.935 2.689 -0.556
43 H172 H H10 N N N 0 5.094 3.825 -1.768
44 H171 H H11 N N N 0 5.271 2.675 -3.114
45 H162 H H12 N N N 0 4.747 0.798 -1.581
46 H161 H H13 N N N 0 4.57 1.949 -0.234
47 H151 H H14 N N N 0 2.729 3.085 -1.446
48 H152 H H15 N N N 0 2.906 1.934 -2.792
49 H111 H H16 N N N 0 -1.291 -1.025 -1.96
50 H112 H H17 N N N 0 0.361 -1.538 -1.502
51 H131 H H18 N N N 0 0.542 1.194 -2.47
52 H132 H H19 N N N 0 0.365 2.344 -1.123
53 H142 H H20 N N N 0 2.383 0.058 -1.259
54 H141 H H21 N N N 0 2.206 1.208 0.088
55 H101 H H22 N N N 0 -1.861 -2.542 -0.174
56 H012 H H23 N N N 0 -5.07 -0.258 1.493
57 H011 H H24 N N N 0 -3.627 -0.303 2.682
58 H041 H H25 N N N 0 -4.094 1.828 -0.585
59 H051 H H26 N N N 0 -4.936 2.006 -2.889
60 H061 H H27 N N N 0 -4.997 0.019 -4.338
61 H071 H H28 N N N 0 -4.216 -2.156 -3.493
62 H081 H H29 N N N 0 -3.358 -2.352 -1.196
63 H332 H H33 N N N 0 -2.206 -1.491 2.801
64 H322 H H30 N N N 0 -0.212 -2.629 3.036
65 H321 H H31 N N N 0 0.758 -1.194 2.608
66 H331 H H32 N N N 0 -1.203 -0.018 2.93
67 H301 H H34 N N N 0 1.362 -4.01 -1.237
68 H302 H H35 N N N 0 2.759 -4.808 -0.751



N1V : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C24 C C doub 1.38 N Y
2 C23 C22 C C sing 1.38 N Y
3 C24 C25 C C sing 1.38 N Y
4 C22 C21 C C doub 1.38 N Y
5 C25 C20 C C doub 1.4 N Y
6 C21 C20 C C sing 1.39 N Y
7 C20 C19 C C sing 1.48 N N
8 C01 C02 C C doub 1.33 N N
9 C19 C09 C C sing 1.51 N N
10 C19 C12 C C doub 1.32 N N
11 C02 C09 C C sing 1.51 N N
12 C02 C03 C C sing 1.48 N N
13 C13 C12 C C sing 1.51 N N
14 C13 C14 C C sing 1.53 N N
15 C33 C09 C C sing 1.54 N N
16 C33 C32 C C sing 1.54 N N
17 C08 C03 C C doub 1.4 N Y
18 C08 C07 C C sing 1.38 N Y
19 C09 C10 C C sing 1.55 N N
20 C15 C16 C C sing 1.53 N N
21 C15 C14 C C sing 1.53 N N
22 C12 C11 C C sing 1.51 N N
23 C03 C04 C C sing 1.4 N Y
24 C17 C16 C C sing 1.53 N N
25 C17 C18 C C sing 1.53 N N
26 C07 C06 C C doub 1.38 N Y
27 C04 C05 C C doub 1.38 N Y
28 C32 C26 C C sing 1.53 N N
29 C06 C05 C C sing 1.38 N Y
30 C10 C11 C C sing 1.55 N N
31 C10 C26 C C sing 1.54 N N
32 C26 O27 C O sing 1.43 N N
33 O27 S28 O S sing 1.52 N N
34 S28 O31 S O doub 1.42 N N
35 S28 N30 S N sing 1.66 N N
36 S28 O29 S O doub 1.42 N N
37 C25 H251 C H sing 1.08 N N
38 C24 H241 C H sing 1.08 N N
39 C26 H261 C H sing 1.09 N N
40 C23 H231 C H sing 1.08 N N
41 C22 H221 C H sing 1.08 N N
42 C21 H211 C H sing 1.08 N N
43 C18 H183 C H sing 1.09 N N
44 C18 H181 C H sing 1.09 N N
45 C18 H182 C H sing 1.09 N N
46 C17 H172 C H sing 1.09 N N
47 C17 H171 C H sing 1.09 N N
48 C16 H162 C H sing 1.09 N N
49 C16 H161 C H sing 1.09 N N
50 C15 H151 C H sing 1.09 N N
51 C15 H152 C H sing 1.09 N N
52 C11 H111 C H sing 1.09 N N
53 C11 H112 C H sing 1.09 N N
54 C13 H131 C H sing 1.09 N N
55 C13 H132 C H sing 1.09 N N
56 C14 H142 C H sing 1.09 N N
57 C14 H141 C H sing 1.09 N N
58 C10 H101 C H sing 1.09 N N
59 C01 H012 C H sing 1.08 N N
60 C01 H011 C H sing 1.08 N N
61 C04 H041 C H sing 1.08 N N
62 C05 H051 C H sing 1.08 N N
63 C06 H061 C H sing 1.08 N N
64 C07 H071 C H sing 1.08 N N
65 C08 H081 C H sing 1.08 N N
66 C32 H322 C H sing 1.09 N N
67 C32 H321 C H sing 1.09 N N
68 C33 H331 C H sing 1.09 N N
69 C33 H332 C H sing 1.09 N N
70 N30 H301 N H sing 0.97 N N
71 N30 H302 N H sing 0.97 N N



N1V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
N1V 6oqx Open in New Window Bound ligand 1 1