Chemical Components in the PDB

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49U : Summary

Code

49U

One-letter code

X

Molecule name

(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

Formula

C21 H30 N4 O2

Formal charge

0

Molecular weight

370.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCC3)/N

IUPAC InChI

InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

IUPAC InChI key

BNCHHUFGEOJCNH-SFHVURJKSA-N

Has sub-components

3PA , PRO
49U

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

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