Chemical Components in the PDB

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SX4 : Summary

Code

SX4

One-letter code

X

Molecule name

4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

Systematic names

ProgramVersionName
ACDLabs 10.04 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
OpenEye OEToolkits 1.5.0 (2-amino-5-bromo-phenyl)-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methanone

Formula

C18 H18 Br Cl N2 O

Formal charge

0

Molecular weight

393.705 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
SMILES CACTVS 3.341 Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccccc3Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
Canonical SMILES CACTVS 3.341 Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)Br)Cl

IUPAC InChI

InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

IUPAC InChI key

JEGGWFHNKPRKTO-CQSZACIVSA-N
SX4

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned