Chemical Components in the PDB

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6VW : Summary

Code

6VW

One-letter code

X

Molecule name

(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one

Formula

C18 H26 O2

Formal charge

0

Molecular weight

274.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 2.0.5 CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34

IUPAC InChI

InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

IUPAC InChI key

NPAGDVCDWIYMMC-IZPLOLCNSA-N
6VW

wwPDB Information

Atom count

46 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



6VW : 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 C6 C C1 N N N 0 3.998 1.45 -0.4
2 C2 C C2 N N N 0 3.653 -1.041 -0.066
3 C4 C C3 R N N 0 1.69 0.441 -0.484
4 C5 C C4 N N N 0 2.533 1.604 0.007
5 C1 C C5 N N N 0 4.493 0.137 0.175
6 O1 O O1 N N N 0 5.529 0.065 0.802
7 C3 C C6 N N N 0 2.366 -0.891 -0.375
8 C10 C C7 N N N 0 1.555 -2.144 -0.653
9 C11 C C8 N N N 0 0.252 -2.074 0.148
10 C12 C C9 R N N 0 -0.48 -0.773 -0.196
11 C13 C C10 S N N 0 0.362 0.418 0.284
12 C16 C C11 S N N 0 -1.814 -0.729 0.527
13 C17 C C12 S N N 0 -2.53 0.576 0.086
14 C18 C C13 N N N 0 -1.773 1.732 0.711
15 C19 C C14 N N N 0 -0.36 1.745 0.072
16 C24 C C15 N N N 0 -2.832 -1.797 0.109
17 C25 C C16 N N N 0 -4.189 -1.166 0.523
18 C26 C C17 S N N 0 -3.965 0.367 0.56
19 C27 C C18 N N N 0 -2.5 0.695 -1.439
20 O27 O O2 N N N 0 -4.878 1.022 -0.323
21 H1 H H1 N N N 0 4.081 1.433 -1.487
22 H2 H H2 N N N 0 4.585 2.276 0.003
23 H3 H H3 N N N 0 4.079 -2.031 0.007
24 H5 H H5 N N N 0 1.467 0.621 -1.535
25 H6 H H6 N N N 0 2.47 1.656 1.094
26 H7 H H7 N N N 0 2.142 2.53 -0.415
27 H12 H H12 N N N 0 0.478 -2.095 1.214
28 H9 H H9 N N N 0 1.327 -2.203 -1.717
29 H10 H H10 N N N 0 2.125 -3.023 -0.351
30 H11 H H11 N N N 0 -0.379 -2.925 -0.108
31 H13 H H13 N N N 0 -0.637 -0.708 -1.272
32 H14 H H14 N N N 0 0.569 0.301 1.347
33 H15 H H15 N N N 0 -1.662 -0.751 1.606
34 H16 H H16 N N N 0 -2.286 2.67 0.496
35 H17 H H17 N N N 0 -1.692 1.59 1.788
36 H18 H H18 N N N 0 0.227 2.544 0.524
37 H19 H H19 N N N 0 -0.455 1.937 -0.997
38 H20 H H20 N N N 0 -2.796 -1.963 -0.968
39 H21 H H21 N N N 0 -2.657 -2.728 0.647
40 H22 H H22 N N N 0 -4.956 -1.414 -0.211
41 H23 H H23 N N N 0 -4.484 -1.525 1.509
42 H24 H H24 N N N 0 -4.085 0.742 1.576
43 H25 H H25 N N N 0 -3.088 1.559 -1.747
44 H26 H H26 N N N 0 -1.469 0.818 -1.773
45 H27 H H27 N N N 0 -2.92 -0.208 -1.882
46 H28 H H28 N N N 0 -5.806 0.924 -0.072



6VW : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O27 C26 O C sing 1.43 N N
2 C18 C19 C C sing 1.55 N N
3 C18 C17 C C sing 1.52 N N
4 C19 C13 C C sing 1.53 N N
5 C27 C17 C C sing 1.53 N N
6 C17 C26 C C sing 1.53 N N
7 C17 C16 C C sing 1.55 N N
8 C26 C25 C C sing 1.55 N N
9 C5 C6 C C sing 1.53 N N
10 C5 C4 C C sing 1.52 N N
11 C6 C1 C C sing 1.52 N N
12 C13 C4 C C sing 1.53 N N
13 C13 C12 C C sing 1.54 N N
14 C4 C3 C C sing 1.5 N N
15 C25 C24 C C sing 1.55 N N
16 C16 C12 C C sing 1.52 N N
17 C16 C24 C C sing 1.53 N N
18 C12 C11 C C sing 1.53 N N
19 C1 O1 C O doub 1.21 N N
20 C1 C2 C C sing 1.47 N N
21 C3 C2 C C doub 1.33 N N
22 C3 C10 C C sing 1.52 N N
23 C11 C10 C C sing 1.53 N N
24 C6 H1 C H sing 1.09 N N
25 C6 H2 C H sing 1.09 N N
26 C2 H3 C H sing 1.08 N N
27 C4 H5 C H sing 1.09 N N
28 C5 H6 C H sing 1.09 N N
29 C5 H7 C H sing 1.09 N N
30 C10 H9 C H sing 1.09 N N
31 C10 H10 C H sing 1.09 N N
32 C11 H11 C H sing 1.09 N N
33 C11 H12 C H sing 1.09 N N
34 C12 H13 C H sing 1.09 N N
35 C13 H14 C H sing 1.09 N N
36 C16 H15 C H sing 1.09 N N
37 C18 H16 C H sing 1.09 N N
38 C18 H17 C H sing 1.09 N N
39 C19 H18 C H sing 1.09 N N
40 C19 H19 C H sing 1.09 N N
41 C24 H20 C H sing 1.09 N N
42 C24 H21 C H sing 1.09 N N
43 C25 H22 C H sing 1.09 N N
44 C25 H23 C H sing 1.09 N N
45 C26 H24 C H sing 1.09 N N
46 C27 H25 C H sing 1.09 N N
47 C27 H26 C H sing 1.09 N N
48 C27 H27 C H sing 1.09 N N
49 O27 H28 O H sing 0.97 N N



6VW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6VW 5kp4 Open in New Window Bound ligand 1 1