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- ChemComp-WR2: (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-H... -

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Basic information

EntryDatabase: PDB chemical components / ID: WR2
NameName: (2R,3R)-N^1^-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N^4^-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide

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Chemical information

Composition
Formula: C20H33N5O5S / Number of atoms: 64 / Formula weight: 455.572 / Formal charge: 0
Others

2w12

Type: non-polymer / Three letter code: WR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W12
History
Create componentOct 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1
CACTVS 3.341CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1

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InChIKey

InChI 1.03GAHIXYNNFMCKFQ-HZSPNIEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide
OpenEye OEToolkits 1.5.0(2R,3R)-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylcarbonylamino)methyl]butanediamide

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PDB entries

Showing all 4 items

PDB-2w12:
High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding

PDB-2w13:
High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding

PDB-2w14:
High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding

PDB-2w15:
High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding

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