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- ChemComp-4YR: N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4YR
NameName: N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide

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Chemical information

Composition
Formula: C24H25FN4O3 / Number of atoms: 57 / Formula weight: 436.479 / Formal charge: 0
Others

5wry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4YR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WRY
History
Create componentJun 26, 2015
Modify model coordinates codeDec 9, 2016
Initial releaseJan 25, 2017
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

CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)NC4CCN(C4)CC5CC5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[C@@H]4CCN(CC5CC5)C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N[C@@H]4CCN(C4)CC5CC5)F

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InChI

InChI 1.03InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1

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InChIKey

InChI 1.03ZKLQWWOVTJLLRS-QGZVFWFLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide

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PDB entries

Showing all 1 items

PDB-5wry:
Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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