Chemical Components in the PDB

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E01 : Summary

Code

E01

One-letter code

X

Molecule name

(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
OpenEye OEToolkits 2.0.6 spiro[adamantane-2,4'-cyclohexane]-1'-amine

Formula

C15 H25 N

Formal charge

0

Molecular weight

219.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCC2(CC1)C3CC4CC2CC(C3)C4)N
SMILES CACTVS 3.385 NC1CCC2(CC1)C3CC4CC(C3)CC2C4
SMILES OpenEye OEToolkits 2.0.6 C1CC2(CCC1N)C3CC4CC(C3)CC2C4
Canonical SMILES CACTVS 3.385 NC1CCC2(CC1)C3CC4CC(C3)CC2C4
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CC2(CCC1N)C3CC4CC(C3)CC2C4

IUPAC InChI

InChI=1S/C15H25N/c16-14-1-3-15(4-2-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-14H,1-9,16H2/t10-,11+,12-,13+,14-,15-

IUPAC InChI key

VNTMIVFMVGTSHV-RLUXGHLOSA-N
E01

wwPDB Information

Atom count

41 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-20

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned