Chemical Components in the PDB

pdbe.org/chem
spacer

RA8 : Summary

Code

RA8

One-letter code

X

Molecule name

N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE

Synonyms

1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-(4-carbamimidamidobutyl)-1-[(2S)-4-methyl-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide

Formula

C23 H38 N6 O4 S

Formal charge

0

Molecular weight

494.651 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS(=O)(=O)Cc1ccccc1)CC(C)C)CCC2
SMILES CACTVS 3.385 CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N
SMILES OpenEye OEToolkits 1.7.5 CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NS(=O)(=O)Cc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/N)\NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc2ccccc2

IUPAC InChI

InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

IUPAC InChI key

DSVCYWOHJLRGMK-PMACEKPBSA-N

Has sub-components

PMS , LEU , PRO , AG2
RA8

wwPDB Information

Atom count

72 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-03

Last modified at

2012-05-31

Status

Released

Obsoleted

Not Assigned