Chemical Components in the PDB

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LXV : Summary

Code

LXV

One-letter code

X

Molecule name

2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide
OpenEye OEToolkits 1.7.0 2,5-dibromo-N-[(3R,5S)-1-(iminomethyl)-5-methyl-pyrrolidin-3-yl]benzenesulfonamide

Formula

C12 H15 Br2 N3 O2 S

Formal charge

0

Molecular weight

425.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(c(Br)cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C
SMILES CACTVS 3.370 C[CH]1C[CH](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
SMILES OpenEye OEToolkits 1.7.0 CC1CC(CN1C=N)NS(=O)(=O)c2cc(ccc2Br)Br
Canonical SMILES CACTVS 3.370 C[C@H]1C[C@H](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C\N1C[C@@H](C[C@@H]1C)NS(=O)(=O)c2cc(ccc2Br)Br

IUPAC InChI

InChI=1S/C12H15Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,7-8,10,15-16H,4,6H2,1H3/b15-7+/t8-,10+/m0/s1

IUPAC InChI key

HCQNBMQEPLAEIJ-NCAHPRJNSA-N
LXV

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-02

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned