Chemical Components in the PDB

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P7H : Summary

Code

P7H

One-letter code

X

Molecule name

Meta-Carborane di-propyl-sulfonamide

Systematic names

Not Assigned

Formula

C8 H16 B10 N2 O4 S2

Formal charge

0

Molecular weight

376.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N

IUPAC InChI

InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24)

IUPAC InChI key

XTUMZYHPWIIDIL-UHFFFAOYSA-N
P7H

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-16

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned



P7H : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O50 O O1 N N N 0 3.333 13.341 83.911
2 S45 S S1 N N N 0 3.915 12.111 84.549
3 O48 O O2 N N N 0 4.37 12.147 85.977
4 N49 N N1 N N N 0 5.233 11.47 83.645
5 C42 C C1 N N N 0 2.738 10.733 84.263
6 C40 C C2 N N N 0 1.936 10.851 82.908
7 C24 C C3 N N N 0 1.43 9.554 82.128
8 C7 C C4 N N N 0 0.393 8.62 82.864
9 B10 B B1 N N N 0 -1.339 8.721 82.588
10 B6 B B2 N N N 0 -0.511 9.47 84.025
11 B11 B B3 N N N 0 -1.91 7.149 83.174
12 B5 B B4 N N N 0 -1.955 8.526 84.262
13 B9 B B5 N N N 0 -0.437 7.236 82.18
14 B8 B B6 N N N 0 0.948 7.086 83.342
15 B3 B B7 N N N 0 0.876 8.459 84.466
16 B12 B B8 N N N 0 -1.443 6.919 84.898
17 B2 B B9 N N N 0 0.336 6.846 84.981
18 B4 B B10 N N N 0 -0.597 8.373 85.428
19 C1 C C5 N N N 0 -0.462 6.258 83.613
20 C18 C C6 N N N 0 -0.395 4.762 83.5
21 C27 C C7 N N N 0 -1.363 4.041 84.436
22 C28 C C8 N N N 0 -0.594 3.246 85.435
23 S31 S S2 N N N 0 -1.598 2.367 86.648
24 O34 O O3 N N N 0 -1.056 2.681 87.962
25 O35 O O4 N N N 0 -2.997 2.693 86.439
26 N36 N N2 N N N 0 -1.29 0.868 86.291
27 H1 H H1 N N N 0 5.588 10.656 84.104
28 H2 H H2 N N N 0 4.92 11.225 82.727
29 H3 H H3 N N N 0 3.304 9.79 84.25
30 H4 H H4 N N N 0 2.016 10.715 85.093
31 H5 H H5 N N N 0 1.041 11.451 83.128
32 H6 H H6 N N N 0 2.584 11.401 82.21
33 H7 H H7 N N N 0 0.961 9.894 81.193
34 H8 H H8 N N N 0 2.315 8.944 81.894
35 H10 H H10 N N N 0 -0.635 4.479 82.464
36 H11 H H11 N N N 0 0.629 4.439 83.741
37 H12 H H12 N N N 0 -1.986 4.781 84.959
38 H13 H H13 N N N 0 -2.006 3.368 83.85
39 H14 H H14 N N N 0 0.009 2.505 84.89
40 H15 H H15 N N N 0 0.072 3.933 85.977
41 H16 H H16 N N N 0 -1.799 0.267 86.907
42 H17 H H17 N N N 0 -1.565 0.687 85.347



P7H : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O50 S45 O S doub 1.5 N N
2 S45 O48 S O doub 1.5 N N
3 S45 N49 S N sing 1.72 N N
4 S45 C42 S C sing 1.83 N N
5 C42 C40 C C sing 1.58 N N
6 C40 C24 C C sing 1.6 N N
7 C24 C7 C C sing 1.58 N N
8 C7 B6 C B sing 1.7 N N
9 C7 B8 C B sing 1.7 N N
10 C7 B3 C B sing 1.68 N N
11 B10 B11 B B sing 1.77 N N
12 B10 B5 B B sing 1.79 N N
13 B10 B9 B B sing 1.78 N N
14 B6 B5 B B sing 1.74 N N
15 B6 B3 B B sing 1.77 N N
16 B6 B4 B B sing 1.78 N N
17 B11 B5 B B sing 1.76 N N
18 B11 B9 B B sing 1.78 N N
19 B9 C1 B C sing 1.74 N N
20 B8 B3 B B sing 1.78 N N
21 B8 B2 B B sing 1.77 N N
22 B8 C1 B C sing 1.66 N N
23 B3 B2 B B sing 1.78 N N
24 B3 B4 B B sing 1.76 N N
25 B12 B2 B B sing 1.78 N N
26 B12 B4 B B sing 1.76 N N
27 B2 C1 B C sing 1.69 N N
28 C1 C18 C C sing 1.5 N N
29 C18 C27 C C sing 1.53 N N
30 C27 C28 C C sing 1.49 N N
31 C28 S31 C S sing 1.8 N N
32 S31 O34 S O doub 1.46 N N
33 S31 O35 S O doub 1.45 N N
34 S31 N36 S N sing 1.57 N N
35 N49 H1 N H sing 1.0 N N
36 N49 H2 N H sing 1.0 N N
37 C42 H3 C H sing 1.1 N N
38 C42 H4 C H sing 1.1 N N
39 C40 H5 C H sing 1.1 N N
40 C40 H6 C H sing 1.1 N N
41 C24 H7 C H sing 1.1 N N
42 C24 H8 C H sing 1.1 N N
43 C18 H10 C H sing 1.1 N N
44 C18 H11 C H sing 1.1 N N
45 C27 H12 C H sing 1.1 N N
46 C27 H13 C H sing 1.1 N N
47 C28 H14 C H sing 1.1 N N
48 C28 H15 C H sing 1.1 N N
49 N36 H16 N H sing 1.0 N N
50 N36 H17 N H sing 1.0 N N
51 B10 B6 B B sing 1.82 N N
52 B5 B4 B B sing 1.8 N N
53 B4 B2 B B sing 1.84 N N
54 B11 B12 B B sing 1.8 N N
55 B12 C1 B C sing 1.75 N N
56 B5 B12 B B sing 1.8 N N
57 C7 B10 C B sing 1.76 N N
58 B9 B8 B B sing 1.81 N N
59 B9 C7 B C sing 1.75 N N
60 C1 B11 C B sing 1.76 N N



P7H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
P7H 6yoi Open in New Window Bound ligand 1 1