Chemical Components in the PDB

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11U : Summary

Code

11U

One-letter code

X

Molecule name

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

Synonyms

(2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclohexylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)ethanoyl]pyrrolidine-2-carboxamide

Formula

C21 H31 N5 O2

Formal charge

0

Molecular weight

385.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)\N

IUPAC InChI

InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1

IUPAC InChI key

RYKFVFFOIYLADT-SFHVURJKSA-N
11U

wwPDB Information

Atom count

59 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-04

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned