Chemical Components in the PDB

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7NP : Summary

Code

7NP

One-letter code

X

Molecule name

(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one
OpenEye OEToolkits 1.7.6 (2S)-7-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one

Formula

C12 H14 O2

Formal charge

0

Molecular weight

190.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(ccc(OC)c1)CCC2C
SMILES CACTVS 3.385 COc1ccc2CC[CH](C)C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 CC1CCc2ccc(cc2C1=O)OC
Canonical SMILES CACTVS 3.385 COc1ccc2CC[C@H](C)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CCc2ccc(cc2C1=O)OC

IUPAC InChI

InChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1

IUPAC InChI key

YVPRDJIRFPVNJW-QMMMGPOBSA-N
7NP

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned