Chemical Components in the PDB

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96B : Summary

Code

96B

One-letter code

X

Molecule name

(2R)-2-phenylpyrrolidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-phenylpyrrolidine
OpenEye OEToolkits 1.9.2 (2R)-2-phenylpyrrolidine

Formula

C10 H13 N

Formal charge

0

Molecular weight

147.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(CCC1)c2ccccc2
SMILES CACTVS 3.385 C1CN[CH](C1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2CCCN2
Canonical SMILES CACTVS 3.385 C1CN[C@H](C1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@H]2CCCN2

IUPAC InChI

InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1

IUPAC InChI key

JUTDHSGANMHVIC-SNVBAGLBSA-N
96B

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-04

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned