Chemical Components in the PDB

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45U : Summary

Code

45U

One-letter code

X

Molecule name

(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-carbamimidoylbenzyl)-1-[(cyclopentyloxy)acetyl]-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentyloxyethanoyl)pyrrolidine-2-carboxamide

Formula

C20 H28 N4 O3

Formal charge

0

Molecular weight

372.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)COC3CCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC3CCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCC3)\N

IUPAC InChI

InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1

IUPAC InChI key

ZWXWAYUCJVQHOR-KRWDZBQOSA-N

Has sub-components

 01Y , 00S
45U

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-29

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned