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- ChemComp-GY8: 2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: GY8
NameName: 2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy
Synonyms: SRI-29928

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Chemical information

Composition
Formula: C24H21Cl2N5O4 / Number of atoms: 56 / Formula weight: 514.361 / Formal charge: 0
Others

5w7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W7U
History
Create componentJun 22, 2017
Initial releaseDec 27, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(Cl)cncc(c1C(N5CCCC5C=4NC(C(O)=C(C(=O)NC2Cc3c(C2)cccc3)N=4)=O)=O)Cl
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)c5c(cncc5Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)c5c(cncc5Cl)Cl)O

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InChI

InChI 1.03InChI=1S/C24H21Cl2N5O4/c25-15-10-27-11-16(26)18(15)24(35)31-7-3-6-17(31)21-29-19(20(32)23(34)30-21)22(33)28-14-8-12-4-1-2-5-13(12)9-14/h1-2,4-5,10-11,14,17,32H,3,6-9H2,(H,28,33)(H,29,30,34)/t17-/m0/s1

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InChIKey

InChI 1.03NJMRSWDIFAMYDM-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.62-[(2~{S})-1-[3,5-bis(chloranyl)pyridin-4-yl]carbonylpyrrolidin-2-yl]-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5w7u:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 8f (SRI-29928)

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