Chemical Components in the PDB

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T1M : Summary

Code

T1M

One-letter code

X

Molecule name

(2R,3R)-1-benzyl-2-methylpiperidin-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-1-benzyl-2-methylpiperidin-3-ol
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-2-methyl-1-(phenylmethyl)piperidin-3-ol

Formula

C13 H19 N O

Formal charge

0

Molecular weight

205.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(CN1C(C)C(CCC1)O)ccccc2
SMILES CACTVS 3.385 C[CH]1[CH](O)CCCN1Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC1C(CCCN1Cc2ccccc2)O
Canonical SMILES CACTVS 3.385 C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@H](CCCN1Cc2ccccc2)O

IUPAC InChI

InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+/m1/s1

IUPAC InChI key

ZFJGRVQFTNBLRP-YPMHNXCESA-N
T1M

wwPDB Information

Atom count

34 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned