Chemical Components in the PDB

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V40 : Summary

Code

V40

One-letter code

X

Molecule name

(2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol
OpenEye OEToolkits 2.0.7 (2~{S})-1-[[(1~{R},2~{R})-2-(aminomethyl)cyclohexyl]methyl]pyrrolidin-2-ol

Formula

C12 H24 N2 O

Formal charge

0

Molecular weight

212.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCC1CCCCC1CN1CCCC1O
SMILES CACTVS 3.385 NC[CH]1CCCC[CH]1CN2CCC[CH]2O
SMILES OpenEye OEToolkits 2.0.7 C1CCC(C(C1)CN)CN2CCCC2O
Canonical SMILES CACTVS 3.385 NC[C@@H]1CCCC[C@H]1CN2CCC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CC[C@H]([C@@H](C1)CN)CN2CCC[C@@H]2O

IUPAC InChI

InChI=1S/C12H24N2O/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15/h10-12,15H,1-9,13H2/t10-,11-,12-/m0/s1

IUPAC InChI key

ITLMVPHXKPDLDM-SRVKXCTJSA-N
V40

wwPDB Information

Atom count

39 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned