Chemical Components in the PDB

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24U : Summary

Code

24U

One-letter code

X

Molecule name

1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C17 H24 N4 O2

Formal charge

0

Molecular weight

316.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2
SMILES CACTVS 3.385 CCCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
SMILES OpenEye OEToolkits 1.7.5 CCCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N
Canonical SMILES CACTVS 3.385 CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC)\N

IUPAC InChI

InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1

IUPAC InChI key

RYAZZWWVNUWKNB-AWEZNQCLSA-N

Has sub-components

 00S
24U

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-13

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned