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- ChemComp-XU5: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: XU5
NameName: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C26H28ClN3O4S / Number of atoms: 63 / Formula weight: 514.036 / Formal charge: 0
Others

2xu5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XU5
History
Create componentOct 15, 2010
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=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
CACTVS 3.352Cc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.6.1[H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5Cl

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.6.1[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5Cl

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InChI

InChI 1.03InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1

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InChIKey

InChI 1.03UZYJLDSLFCNNEE-NOUGMWGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
OpenEye OEToolkits 1.6.1(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

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PDB-2xu5:
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