Chemical Components in the PDB

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2FC : Summary

Code

2FC

One-letter code

X

Molecule name

N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
OpenEye OEToolkits 1.9.2 N-[(8R)-8-benzamido-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methyl-piperazine-1-carboxamide

Formula

C23 H28 N4 O2

Formal charge

0

Molecular weight

392.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4

IUPAC InChI

InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1

IUPAC InChI key

QTWWLOSRVGQGNN-OAQYLSRUSA-N
2FC

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-25

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned