Chemical Components in the PDB

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FD3 : Summary

Code

FD3

One-letter code

X

Molecule name

N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(2S)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl}benzenecarboximidamide
OpenEye OEToolkits 1.5.0 3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-piperazin-1-yl-propyl]benzenecarboximidamide

Formula

C24 H27 N5 O3 S

Formal charge

0

Molecular weight

465.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCNCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
SMILES CACTVS 3.341 NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)N
Canonical SMILES CACTVS 3.341 NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)\N

IUPAC InChI

InChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)/t22-/m0/s1

IUPAC InChI key

ZVDMTWWOKZXJOE-QFIPXVFZSA-N
FD3

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned