Chemical Components in the PDB

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O3A : Summary

Code

O3A

One-letter code

X

Molecule name

(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
OpenEye OEToolkits 2.0.6 (3~{S})-~{N}-methyl-~{N}-phenyl-pyrrolidine-3-carboxamide

Formula

C12 H16 N2 O

Formal charge

0

Molecular weight

204.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C1CCNC1)=O)(c2ccccc2)C
SMILES CACTVS 3.385 CN(C(=O)[CH]1CCNC1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CN(c1ccccc1)C(=O)C2CCNC2
Canonical SMILES CACTVS 3.385 CN(C(=O)[C@H]1CCNC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccccc1)C(=O)[C@H]2CCNC2

IUPAC InChI

InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1

IUPAC InChI key

VZIWWLIHHFDZEO-JTQLQIEISA-N
O3A

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-06

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned