Chemical Components in the PDB

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0LS : Summary

Code

0LS

One-letter code

X

Molecule name

N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
OpenEye OEToolkits 1.7.6 4-chloranyl-N-phenyl-N-[[(3S,4S)-4-(phenylmethyl)pyrrolidin-3-yl]methyl]aniline

Formula

C24 H25 Cl N2

Formal charge

0

Molecular weight

376.922 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
SMILES CACTVS 3.370 Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.370 Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1

IUPAC InChI key

FCWGSUKXROLTNW-RTWAWAEBSA-N
0LS

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned