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- ChemComp-XJ8: N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: XJ8
NameName: N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

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Chemical information

Composition
Formula: C29H25N5O4 / Number of atoms: 63 / Formula weight: 507.54 / Formal charge: 0
Others

4cra

7DM

PHE

RP8

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CRA / Subcomponent: 7DM, PHE, RP8
History
Create componentFeb 26, 2014
Initial releaseFeb 11, 2015
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 12.01O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
CACTVS 3.385Nc1ccc2c(CNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O

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InChI

InChI 1.03InChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1

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InChIKey

InChI 1.03WHPQJMIXRFKMJB-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[(2-azanylquinolin-5-yl)methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4cra:
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

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