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- ChemComp-EC2: (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EC2
NameName: (2R,3R)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C28H23NO3S / Number of atoms: 56 / Formula weight: 453.552 / Formal charge: 0
Others

2xg5

Type: non-polymer / Three letter code: EC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XG5
History
Create componentMay 30, 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=C3C=C(C(=C2SC(c1ccccc1)C(N23)C(=O)O)C4CC4)Cc6c5ccccc5ccc6
CACTVS 3.352OC(=O)[CH]1[CH](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2C(N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
OpenEye OEToolkits 1.6.1c1ccc(cc1)[C@@H]2[C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H23NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18,25-26H,13-15H2,(H,31,32)/t25-,26+/m0/s1

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InChIKey

InChI 1.03QSGWJHVTILGJTA-IZZNHLLZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
OpenEye OEToolkits 1.6.1(2R,3R)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2xg5:
E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 5d

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