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- ChemComp-THZ: 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: THZ
NameName: 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

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Chemical information

Composition
Formula: C13H17N5OS / Number of atoms: 37 / Formula weight: 291.372 / Formal charge: 0
Others

1b5g

ARG

BOT

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: R / Three letter code: THZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1B5G / Parent comp.: ARG / Replaces: BOT
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
CACTVS 3.370N[CH](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nc2ccccc2s1)N

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InChI

InChI 1.03InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

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InChIKey

InChI 1.03MAJHCCQPIDXPAN-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
OpenEye OEToolkits 1.7.01-[(4S)-4-azanyl-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]guanidine

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