Chemical Components in the PDB

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FD1 : Summary

Code

FD1

One-letter code

X

Molecule name

N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANINYL)-D-PIPECOLINIC ACID

Systematic names

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

Formula

C26 H28 N4 O5 S

Formal charge

0

Molecular weight

508.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1C(C(=O)O)CCCC1)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)N4CCCC[CH]4C(O)=O)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccc(c1)CC(C(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)N
Canonical SMILES CACTVS 3.341 NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCC[C@@H]4C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCCC[C@@H]2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)/N

IUPAC InChI

InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1

IUPAC InChI key

GNANSBQAIRJZPA-XZOQPEGZSA-N
FD1

wwPDB Information

Atom count

64 (36 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