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- ChemComp-BTZ: N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: BTZ
NameName: N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C12H16N6OS2 / Number of atoms: 37 / Formula weight: 324.425 / Formal charge: 0
Others

2r2u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R2U
History
Create componentSep 10, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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(c1nc(sc1)c2ncsc2)NCCCCNC(=[N@H])N
CACTVS 3.341NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCNC(=O)c1csc(n1)c2cscn2

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCCCNC(=O)c1csc(n1)c2cscn2

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InChI

InChI 1.03InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)

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InChIKey

InChI 1.03VSIFMASDYAMOAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-carbamimidamidobutyl)-2,4'-bi-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.5.0N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2r2u:
Co(III)bleomycinB2 bithiazole/C-terminal tail domain bound to d(ATTTAGTTAACTAAAT) complexed with MMLV RT catalytic fragment

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