Chemical Components in the PDB

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27U : Summary

Code

27U

One-letter code

X

Molecule name

N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

Formula

C22 H26 N4 O2

Formal charge

0

Molecular weight

378.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
SMILES CACTVS 3.370 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3ccccc3)cc1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)\N

IUPAC InChI

InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

IUPAC InChI key

RNZKCCPFUWHBFY-IBGZPJMESA-N

Has sub-components

 00S
27U

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-11

Last modified at

2011-11-17

Status

Released

Obsoleted

Not Assigned