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- ChemComp-BAT: 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L... -

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Basic information

EntryDatabase: PDB chemical components / ID: BAT
NameName: 4-(N-hydroxyamino)-2R-isobutyl-2S-(2-thienylthiomethyl)succinyl-L-phenylalanine-N-methylamide
Synonyms: BATIMASTAT; BB94
Commentinhibitor*YM

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Chemical information

Composition
Formula: C23H31N3O4S2 / Number of atoms: 63 / Formula weight: 477.64 / Formal charge: 0
Others

1mmb

DSX

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAT / Model coordinates PDB-ID: 1MMB / Replaces: DSX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC

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InChI

InChI 1.03InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1

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InChIKey

InChI 1.03XFILPEOLDIKJHX-QYZOEREBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide
OpenEye OEToolkits 1.5.0(2S,3R)-N-hydroxy-N'-[(2S)-1-methylamino-1-oxo-3-phenyl-propan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide

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