Chemical Components in the PDB

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RWJ : Summary

Code

RWJ

One-letter code

X

Molecule name

CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE

Synonyms

RWJ-51084

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxo-pentan-2-yl]cyclopentanecarboxamide

Formula

C19 H25 N5 O2 S

Formal charge

0

Molecular weight

387.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)c1nc2ccccc2s1)CCCNC(=[N@H])N)C3CCCC3
SMILES CACTVS 3.341 NC(=N)NCCC[CH](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)NC(=O)C3CCCC3
Canonical SMILES CACTVS 3.341 NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)C(=O)[C@H](CCCNC(=N)N)NC(=O)C3CCCC3

IUPAC InChI

InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1

IUPAC InChI key

NQABUEUFRXDDFI-AWEZNQCLSA-N
RWJ

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

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned