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- ChemComp-U18: (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)MET... -

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Basic information

EntryDatabase: PDB chemical components / ID: U18
Status

F89

Status: Obsoleted / Replaced by: F89
NameName: (S)-2-(5-(((1,2-dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-yl)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid

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Chemical information

Composition
Formula: C27H24N4O6 / Number of atoms: 61 / Formula weight: 500.503 / Formal charge: 0
Others

1tsd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U18 / Model coordinates PDB-ID: 1TSD
History
Create componentJul 8, 1999
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=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c(ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O
CACTVS 3.341CC1=Nc2ccc3ccc(CNc4ccc5c(CN([CH](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1
OpenEye OEToolkits 1.5.0CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC1=Nc2ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1
OpenEye OEToolkits 1.5.0CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.02bInChI=1/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1/f/h30,32,36H

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InChIKey

InChI 1.02bBRVFNEZMTRVUGW-NNSDDZCYDQ

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(5-{[(3-methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
OpenEye OEToolkits 1.5.0(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

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