Chemical Components in the PDB

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AGB : Summary

Code

AGB

One-letter code

X

Molecule name

N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(4-carbamimidamidobenzyl)-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]urea
OpenEye OEToolkits 1.5.0 3-(1-adamantyl)-1-[(4-carbamimidamidophenyl)methyl]urea

Formula

C19 H27 N5 O

Formal charge

0

Molecular weight

341.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4
SMILES CACTVS 3.341 NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3
Canonical SMILES CACTVS 3.341 NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3

IUPAC InChI

InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-

IUPAC InChI key

YQPLKJCBEOVDBS-CSVIQDERSA-N
AGB

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned