Chemical Components in the PDB

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OG2 : Summary

Code

OG2

One-letter code

X

Molecule name

1-(1-adamantyl)-3-ethyl-guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(1-adamantyl)-3-ethyl-guanidine

Formula

C13 H23 N3

Formal charge

0

Molecular weight

221.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=N)NC12CC3CC(CC(C3)C1)C2
SMILES OpenEye OEToolkits 2.0.7 CCNC(=N)NC12CC3CC(C1)CC(C3)C2
Canonical SMILES CACTVS 3.385 CCNC(=N)NC12CC3CC(CC(C3)C1)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\NCC)/NC12CC3CC(C1)CC(C3)C2

IUPAC InChI

InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13-

IUPAC InChI key

VGBFQSVFIIHEDN-DNSLJTBWSA-N
OG2

wwPDB Information

Atom count

39 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-03

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned