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- ChemComp-XC2: (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XC2
NameName: (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C27H28N2O4S / Number of atoms: 62 / Formula weight: 476.587 / Formal charge: 0
Others

2j7l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XC2 / Model coordinates PDB-ID: 2J7L
History
Create componentOct 12, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / 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 10.04O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6
CACTVS 3.341OC(=O)[CH]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4C(CSC4=C3C5CC5)C(=O)O)CN6CCOCC6

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O)CN6CCOCC6

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InChI

InChI 1.03InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1

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InChIKey

InChI 1.03QFNHKTSOHATKEL-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.0(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2j7l:
E. coli P Pilus chaperone PapD in complex with a pilus biogenesis inhibitor, pilicide 2c

PDB-2xg4:
E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 2c

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