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

Synonyms

19-nortestosterone

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