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- ChemComp-097: (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 097
NameName: (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
Synonyms: MARIMASTAT
Commentantineoplastic, inhibitor*YM

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Chemical information

Composition
Formula: C15H29N3O5 / Number of atoms: 52 / Formula weight: 331.408 / Formal charge: 0
Others

1r55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1R55
History
Create componentOct 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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

CACTVS 3.352CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

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InChIKey

InChI 1.03OCSMOTCMPXTDND-OUAUKWLOSA-N

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PDB entries

Showing all 3 items

PDB-1r55:
Crystal structure of the catalytic domain of human ADAM 33

PDB-2jih:
Crystal Structure of Human ADAMTS-1 catalytic Domain and Cysteine- Rich Domain (complex-form)

PDB-3hy7:
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat

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