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- ChemComp-5D7: prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5D7
NameName: prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate

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Chemical information

Composition
Formula: C12H19N5O2S / Number of atoms: 39 / Formula weight: 297.377 / Formal charge: 0
Others

5dly

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5D7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DLY
History
Create componentSep 8, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / Nikkaji / 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 12.01O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
CACTVS 3.385N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
OpenEye OEToolkits 1.9.2C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N

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InChI

InChI 1.03InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1

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InChIKey

InChI 1.03QJCBJWZIVFJHDU-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
OpenEye OEToolkits 1.9.2prop-2-enyl 2-[(1S)-1-azanyl-4-carbamimidamido-butyl]-1,3-thiazole-4-carboxylate

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PDB entries

Showing all 2 items

PDB-5dly:
Crystal structure of the plantazolicin methyltransferase BamL in complex with monoazolic desmethylPZN analog and SAH

PDB-5dm1:
Crystal structure of the plantazolicin methyltransferase BpumL in complex with monoazolic desmethylPZN analog and SAH

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