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WM7 : Summary

Code

WM7

One-letter code

X

Molecule name

(3S)-N-benzylpyrrolidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-benzylpyrrolidin-3-amine
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}-(phenylmethyl)pyrrolidin-3-amine

Formula

C11 H16 N2

Formal charge

0

Molecular weight

176.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cccc(CNC1CCNC1)c2
SMILES CACTVS 3.385 C1C[CH](CN1)NCc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC2CCNC2
Canonical SMILES CACTVS 3.385 C1C[C@@H](CN1)NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN[C@H]2CCNC2

IUPAC InChI

InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-13-11-6-7-12-9-11/h1-5,11-13H,6-9H2/t11-/m0/s1

IUPAC InChI key

NFLXIAUKMQBTMN-NSHDSACASA-N
WM7

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned