Chemical Components in the PDB

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PQN : Summary

Code

PQN

One-letter code

X

Molecule name

PHYLLOQUINONE

Synonyms

VITAMIN K1
2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
OpenEye OEToolkits 1.5.0 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

Formula

C31 H46 O2

Formal charge

0

Molecular weight

450.696 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C
SMILES CACTVS 3.341 CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical SMILES CACTVS 3.341 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C

IUPAC InChI

InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

IUPAC InChI key

MBWXNTAXLNYFJB-NKFFZRIASA-N
PQN

wwPDB Information

Atom count

79 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned