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- ChemComp-RWJ: CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANI... -

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Basic information

EntryDatabase: PDB chemical components / ID: RWJ
NameName: cyclopentanecarboxylic acid [1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide
Synonyms: RWJ-51084

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Chemical information

Composition
Formula: C19H25N5O2S / Number of atoms: 52 / Formula weight: 387.499 / Formal charge: 0
Others

1qcp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RWJ / Model coordinates PDB-ID: 1QCP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(=O)[C@H](CCCNC(=N)N)NC(=O)C3CCCC3

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NQABUEUFRXDDFI-AWEZNQCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1qcp:
CRYSTAL STRUCTURE OF THE RWJ-51084 BOVINE PANCREATIC BETA-TRYPSIN AT 1.8 A

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