Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DVE : Summary

Code

DVE

One-letter code

X

Molecule name

Obtusifoliol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-4,10,13,14-tetramethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Formula

C30 H50 O

Formal charge

0

Molecular weight

426.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
SMILES OpenEye OEToolkits 2.0.6 CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C

IUPAC InChI

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

IUPAC InChI key

MMNYKQIDRZNIKT-VSADUBDNSA-N
DVE

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-02

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned