Chemical Components in the PDB

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10U : Summary

Code

10U

One-letter code

X

Molecule name

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

Synonyms

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

Systematic names

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

Formula

C20 H29 N5 O2

Formal charge

0

Molecular weight

371.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)C(=N)N

IUPAC InChI

InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1

IUPAC InChI key

WXYKSWZWRHMJTE-KRWDZBQOSA-N

Has sub-components

 021 , 00S
10U

wwPDB Information

Atom count

56 (27 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

2021-03-01

Status

Released

Obsoleted

Not Assigned