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- ChemComp-IBA: 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: IBA
NameName: 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid
Synonyms: 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE

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Chemical information

Composition
Formula: C18H27N3O4 / Number of atoms: 52 / Formula weight: 349.425 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IBA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJul 31, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / HMDB / PubChem / 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(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC
CACTVS 3.341CCC(CC)Nc1cc(ccc1N2C(=O)CC[C]2(CN)CO)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

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InChIKey

InChI 1.03ZEZFFRWWHKSMEB-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid
OpenEye OEToolkits 1.5.04-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-1vcj:
Influenza B virus neuraminidase complexed with 1-(4-Carboxy-2-(3-pentylamino)phenyl)-5-aminomethyl-5-hydroxymethyl-pyrrolidin-2-one

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