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- ChemComp-C90: N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(mor... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C90
NameName: N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide

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Chemical information

Composition
Formula: C24H27N3O5 / Number of atoms: 59 / Formula weight: 437.488 / Formal charge: 0
Others

2jt2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JT2
History
Create componentAug 16, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C
CACTVS 3.341C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O

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InChI

InChI 1.03InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

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InChIKey

InChI 1.03FQYBTYFKOHPWQT-VGSWGCGISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxo-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

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PDB entries

Showing all 4 items

PDB-2jt2:
Solution Structure of the Aquifex aeolicus LpxC- CHIR-090 complex

PDB-3nzk:
Structure of LpxC from Yersinia enterocolitica Complexed with CHIR090 Inhibitor

PDB-5u39:
Pseudomonas aeruginosa LpxC in complex with CHIR-090

PDB-5vwm:
Crystal structure of UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (LpxC) from Pseudomonas aeruginosa in complex with CHIR-090 inhibitor

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