Chemical Components in the PDB

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S54 : Summary

Code

S54

One-letter code

X

Molecule name

N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-methyl-2-[(phenylmethyl)sulfonylamino]butanoyl]pyrrolidine-2-carboxamide

Formula

C25 H33 N5 O4 S

Formal charge

0

Molecular weight

499.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
SMILES CACTVS 3.370 CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILES OpenEye OEToolkits 1.7.2 CC(C)C(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NS(=O)(=O)Cc3ccccc3)\\N

IUPAC InChI

InChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1

IUPAC InChI key

BTZOUFLORPKMGE-FCHUYYIVSA-N

Has sub-components

PMS , DVA , PRO , 00S
S54

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-25

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned