Chemical Components in the PDB

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46U : Summary

Code

46U

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H30 N4 O3

Formal charge

0

Molecular weight

386.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)COC3CCCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC3CCCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)\N

IUPAC InChI

InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

IUPAC InChI key

IWPMQJKXKKKSEY-SFHVURJKSA-N

Has sub-components

 01Z , 00S
46U

wwPDB Information

Atom count

58 (28 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