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- ChemComp-SH1: N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)... -

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Basic information

EntryDatabase: PDB chemical components / ID: SH1
NameName: N-[(2-phenylethyl)sulfonyl]-D-seryl-N-[(1S)-4-[(diaminomethylene)amino]-1-(hydroxymethyl)butyl]-L-alaninamide

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Chemical information

Composition
Formula: C20H34N6O6S / Number of atoms: 67 / Formula weight: 486.586 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SH1
History
Create componentJun 15, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C
CACTVS 3.341C[CH](NC(=O)[CH](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO)CCCN=C(N)N
OpenEye OEToolkits 1.5.0CC(C(=O)NC(CCCN=C(N)N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1

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InChI

InChI 1.03InChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1

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InChIKey

InChI 1.03RWZMJXITHWDHNE-BHYGNILZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2-phenylethyl)sulfonyl]-D-seryl-N-[(1S)-4-[(diaminomethylidene)amino]-1-(hydroxymethyl)butyl]-L-alaninamide
OpenEye OEToolkits 1.5.0(2R)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-pentan-2-yl]amino]-1-oxo-propan-2-yl]-3-hydroxy-2-(phenethylsulfonylamino)propanamide

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