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- ChemComp-S3R: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: S3R
NameName: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine

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Chemical information

Composition
Formula: C11H14ClN7 / Number of atoms: 33 / Formula weight: 279.729 / Formal charge: 0
Others

5spj

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPJ
History
Create componentJun 23, 2022
Initial releaseJul 13, 2022
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 12.01Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1
CACTVS 3.385Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3
OpenEye OEToolkits 2.0.7Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N

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SMILES CANONICAL

CACTVS 3.385Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3
OpenEye OEToolkits 2.0.7Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N

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InChI

InChI 1.06InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)

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InChIKey

InChI 1.06DOFJBAVHDFWANZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
OpenEye OEToolkits 2.0.75-chloranyl-~{N}3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine

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PDB entries

Showing all 1 items

PDB-5spj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964

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