Chemical Components in the PDB

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F6K : Summary

Code

F6K

One-letter code

X

Molecule name

Homosalinosporamide A - bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde

Formula

C16 H24 Cl N O4

Formal charge

0

Molecular weight

329.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
SMILES OpenEye OEToolkits 2.0.6 CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCCCl)O
Canonical SMILES CACTVS 3.385 C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCCCl)O

IUPAC InChI

InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1

IUPAC InChI key

XHBWODCKUDRKAV-VRUQUDLLSA-N
F6K

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-02

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned



F6K : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 S N N 0 0.336 1.636 -0.345
2 C6 C C2 N N N 0 -0.002 2.127 -1.755
3 C7 C C3 R N N 0 -0.915 1.058 0.353
4 C8 C C4 S N N 0 -1.931 0.583 -0.688
5 C10 C C5 N N N 0 -2.659 -1.425 0.558
6 C13 C C6 N N N 0 -5.306 -1.199 -0.33
7 C21 C C7 N N N 0 5.08 0.005 -0.047
8 CL CL CL1 N N N 0 6.144 -1.448 -0.148
9 C1 C C8 N N N 0 3.624 -0.413 -0.265
10 C2 C C9 N N N 0 2.722 0.82 -0.179
11 C3 C C10 R N N 0 1.266 0.402 -0.397
12 O5 O O1 N N N 0 0.918 2.683 0.433
13 C19 C C11 N N N 0 0.789 -0.47 0.744
14 O20 O O2 N N N 0 1.418 -1.389 1.225
15 N18 N N1 N N N 0 -0.431 -0.077 1.147
16 C16 C C12 N N N 0 -1.537 2.096 1.252
17 O17 O O3 N N N 0 -2.674 2.457 1.061
18 O15 O O4 N N N 0 -1.305 -0.346 -1.575
19 C9 C C13 S N N 0 -3.105 -0.098 0.018
20 C14 C C14 N N N 0 -4.252 -0.292 -0.976
21 C12 C C15 N N N 0 -4.71 -2.597 -0.164
22 C11 C C16 N N N 0 -3.358 -2.512 0.48
23 H1 H H1 N N N 0 -0.761 2.907 -1.695
24 H2 H H2 N N N 0 0.896 2.529 -2.224
25 H3 H H3 N N N 0 -0.381 1.295 -2.348
26 H4 H H4 N N N 0 -2.296 1.439 -1.256
27 H5 H H5 N N N 0 -1.692 -1.478 1.037
28 H8 H H8 N N N 0 5.183 0.463 0.936
29 H6 H H6 N N N 0 -5.576 -0.798 0.647
30 H7 H H7 N N N 0 -6.193 -1.251 -0.962
31 H9 H H9 N N N 0 5.371 0.722 -0.815
32 H10 H H10 N N N 0 3.521 -0.871 -1.248
33 H11 H H11 N N N 0 3.334 -1.13 0.503
34 H12 H H12 N N N 0 2.825 1.278 0.804
35 H13 H H13 N N N 0 3.013 1.537 -0.947
36 H14 H H14 N N N 0 1.158 -0.121 -1.347
37 H15 H H15 N N N 0 1.706 3.077 0.035
38 H16 H H16 N N N 0 -0.928 -0.491 1.87
39 H17 H H17 N N N 0 -0.966 2.517 2.066
40 H18 H H18 N N N 0 -0.956 -1.134 -1.137
41 H19 H H19 N N N 0 -3.445 0.531 0.841
42 H20 H H20 N N N 0 -3.874 -0.76 -1.885
43 H21 H H21 N N N 0 -4.697 0.674 -1.215
44 H22 H H22 N N N 0 -5.37 -3.199 0.461
45 H23 H H23 N N N 0 -4.615 -3.067 -1.142
46 H24 H H24 N N N 0 -2.941 -3.413 0.905



F6K : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O15 C8 O C sing 1.43 N N
2 C2 C3 C C sing 1.53 N N
3 C2 C1 C C sing 1.53 N N
4 O20 C19 O C doub 1.21 N N
5 C3 C19 C C sing 1.51 N N
6 C3 C4 C C sing 1.55 N N
7 C19 N18 C N sing 1.34 N N
8 C14 C13 C C sing 1.53 N N
9 C14 C9 C C sing 1.53 N N
10 C8 C9 C C sing 1.53 N N
11 C8 C7 C C sing 1.53 N N
12 C6 C4 C C sing 1.53 N N
13 C21 C1 C C sing 1.53 N N
14 C21 CL C CL sing 1.8 N N
15 C4 C7 C C sing 1.54 N N
16 C4 O5 C O sing 1.43 N N
17 N18 C7 N C sing 1.47 N N
18 C13 C12 C C sing 1.53 N N
19 C9 C10 C C sing 1.5 N N
20 C12 C11 C C sing 1.5 N N
21 C7 C16 C C sing 1.51 N N
22 C10 C11 C C doub 1.29 N N
23 C16 O17 C O doub 1.21 N N
24 C6 H1 C H sing 1.09 N N
25 C6 H2 C H sing 1.09 N N
26 C6 H3 C H sing 1.09 N N
27 C8 H4 C H sing 1.09 N N
28 C10 H5 C H sing 1.08 N N
29 C13 H6 C H sing 1.09 N N
30 C13 H7 C H sing 1.09 N N
31 C21 H8 C H sing 1.09 N N
32 C21 H9 C H sing 1.09 N N
33 C1 H10 C H sing 1.09 N N
34 C1 H11 C H sing 1.09 N N
35 C2 H12 C H sing 1.09 N N
36 C2 H13 C H sing 1.09 N N
37 C3 H14 C H sing 1.09 N N
38 O5 H15 O H sing 0.97 N N
39 N18 H16 N H sing 0.97 N N
40 C16 H17 C H sing 1.08 N N
41 O15 H18 O H sing 0.97 N N
42 C9 H19 C H sing 1.09 N N
43 C14 H20 C H sing 1.09 N N
44 C14 H21 C H sing 1.09 N N
45 C12 H22 C H sing 1.09 N N
46 C12 H23 C H sing 1.09 N N
47 C11 H24 C H sing 1.08 N N



F6K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F6K 6gop Open in New Window Bound ligand 6 1