Chemical Components in the PDB

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FD2 : Summary

Code

FD2

One-letter code

X

Molecule name

N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate
OpenEye OEToolkits 1.5.0 methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-4-carboxylate

Formula

C27 H30 N4 O5 S

Formal charge

0

Molecular weight

522.616 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
SMILES CACTVS 3.341 COC(=O)[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)N
Canonical SMILES CACTVS 3.341 COC(=O)[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)\N

IUPAC InChI

InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1

IUPAC InChI key

JJLGQWCKMHPBEB-DEOSSOPVSA-N
FD2

wwPDB Information

Atom count

67 (37 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