Chemical Components in the PDB

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593 : Summary

Code

593

One-letter code

X

Molecule name

(5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 11.02 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.6.1 (5S)-5-(1-adamantyl)-2-azanyl-3-methyl-5-phenyl-imidazol-4-one

Formula

C20 H25 N3 O

Formal charge

0

Molecular weight

323.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C1N(C(=NC1(c2ccccc2)C53CC4CC(CC(C3)C4)C5)N)C
SMILES CACTVS 3.352 CN1C(=N[C](C1=O)(c2ccccc2)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N
SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)C(N=C1N)(c2ccccc2)C34CC5CC(C3)CC(C5)C4
Canonical SMILES CACTVS 3.352 CN1C(=N[C@](C1=O)(c2ccccc2)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)[C@@](N=C1N)(c2ccccc2)C34CC5CC(C3)CC(C5)C4

IUPAC InChI

InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)/t13-,14+,15-,19-,20-/m0/s1

IUPAC InChI key

BEDDENNXVBITIQ-WYIOCLOVSA-N
593

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned