Chemical Components in the PDB

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NFP : Summary

Code

NFP

One-letter code

X

Molecule name

(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
OpenEye OEToolkits 1.7.0 (E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

Formula

C17 H19 N O2 S

Formal charge

0

Molecular weight

301.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(/C=C/C(N)CCc1ccccc1)c2ccccc2
SMILES CACTVS 3.370 N[CH](CCc1ccccc1)C=C[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCc1ccccc1)/C=C/[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC[C@@H](/C=C/S(=O)(=O)c2ccccc2)N

IUPAC InChI

InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1

IUPAC InChI key

ZPXIQFOUPUVVPU-INIZCTEOSA-N
NFP

wwPDB Information

Atom count

40 (21 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

2011-06-04

Status

Released

Obsoleted

Not Assigned