Chemical Components in the PDB

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12U : Summary

Code

12U

One-letter code

X

Molecule name

N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Synonyms

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide

Systematic names

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

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3
SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCC3)cc1
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)\N

IUPAC InChI

InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1

IUPAC InChI key

BYTJPDBCLWUEBU-IBGZPJMESA-N

Has sub-components

CGH , PRO , 00S
12U

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-15

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned