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- ChemComp-786: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 786
NameName: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide

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Chemical information

Composition
Formula: C24H30N6O6S2 / Number of atoms: 68 / Formula weight: 562.662 / Formal charge: 0
Others

3o64

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 786 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O64
History
Create componentAug 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4
CACTVS 3.370CNc1sc(c(n1)[CH]2CCCN2C(=O)[CH](O)[CH](O)C(=O)N[CH](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O
OpenEye OEToolkits 1.7.0CC(c1ccc(cc1)n2cccn2)NC(=O)C(C(C(=O)N3CCCC3c4c(sc(n4)NC)S(=O)(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.370CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H](c1ccc(cc1)n2cccn2)NC(=O)[C@@H]([C@H](C(=O)N3CCC[C@@H]3c4c(sc(n4)NC)S(=O)(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1

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InChIKey

InChI 1.03QFHBCQAIZQPRLF-SJFSSXKUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
OpenEye OEToolkits 1.7.0(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

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PDB entries

Showing all 1 items

PDB-3o64:
Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides

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