Chemical Components in the PDB

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VB3 : Summary

Code

VB3

One-letter code

X

Molecule name

2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.7 2-[[[(2~{S})-1-cyclohexylpropan-2-yl]amino]methyl]phenol

Formula

C16 H25 N O

Formal charge

0

Molecular weight

247.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NCc1ccccc1O)CC2CCCCC2
SMILES CACTVS 3.385 C[CH](CC1CCCCC1)NCc2ccccc2O
SMILES OpenEye OEToolkits 2.0.7 CC(CC1CCCCC1)NCc2ccccc2O
Canonical SMILES CACTVS 3.385 C[C@@H](CC1CCCCC1)NCc2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CC1CCCCC1)NCc2ccccc2O

IUPAC InChI

InChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1

IUPAC InChI key

IRWBEPDMVHOCPD-ZDUSSCGKSA-N
VB3

wwPDB Information

Atom count

43 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-17

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned