Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MNK : Summary

Code

MNK

One-letter code

X

Molecule name

(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
OpenEye OEToolkits 1.7.0 (3S)-7,9-dihydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-8-one

Formula

C15 H18 O3

Formal charge

0

Molecular weight

246.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
SMILES CACTVS 3.370 CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
SMILES OpenEye OEToolkits 1.7.0 CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C
Canonical SMILES CACTVS 3.370 CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=C)C

IUPAC InChI

InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1

IUPAC InChI key

XZCVMNQLRNHDOD-JTQLQIEISA-N
MNK

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-03

Last modified at

2011-12-16

Status

Released

Obsoleted

Not Assigned