Chemical Components in the PDB

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RRP : Summary

Code

RRP

One-letter code

X

Molecule name

3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
OpenEye OEToolkits 1.5.0 3-[[(4S)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-piperazin-1-yl]methyl]benzenecarboximidamide

Formula

C20 H19 Cl N4 O3 S2

Formal charge

0

Molecular weight

462.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(Cc1cc(C(=[N@H])N)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
SMILES CACTVS 3.341 NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl
Canonical SMILES CACTVS 3.341 NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl

IUPAC InChI

InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

IUPAC InChI key

PRMSFVUWLBPPLY-UHFFFAOYSA-N
RRP

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned