Chemical Components in the PDB

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0D6 : Summary

Code

0D6

One-letter code

X

Molecule name

N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide

Synonyms

APC3328

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.7.0 N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]pentan-2-yl]piperazine-1-carboxamide

Formula

C28 H40 N4 O4 S

Formal charge

0

Molecular weight

528.707 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCNCC3
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)N1CCNCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3

IUPAC InChI

InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1

IUPAC InChI key

GZQYXFWTRHRNKT-AHWVRZQESA-N

Has sub-components

BZP , LEU , NFP
0D6

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned