Chemical Components in the PDB

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PI0 : Summary

Code

PI0

One-letter code

X

Molecule name

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(benzylsulfonyl)-D-isoleucyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
OpenEye OEToolkits 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide

Formula

C26 H36 N6 O5 S

Formal charge

0

Molecular weight

544.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)C(C)CC)Cc2ccccc2
SMILES CACTVS 3.341 CC[CH](C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NS(=O)(=O)Cc2ccccc2)N
Canonical SMILES CACTVS 3.341 CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C)CC)NS(=O)(=O)Cc2ccccc2)\N

IUPAC InChI

InChI=1S/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21+,23-/m1/s1

IUPAC InChI key

RKXCEYZSZWJMTQ-FRGLQRNOSA-N
PI0

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned