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- ChemComp-SWY: 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: SWY
NameName: 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
Synonyms: WIKI4

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Chemical information

Composition
Formula: C29H23N5O3S / Number of atoms: 61 / Formula weight: 521.59 / Formal charge: 0
Others

4bfp

Type: non-polymer / PDB classification: HETAIN / Three letter code: SWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BFP
History
Create componentMar 21, 2013
Initial releaseJun 19, 2013
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / PubChem / SureChEMBL / ZINC / 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=C2c1c6c(ccc1)cccc6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)cc4
CACTVS 3.385COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6
OpenEye OEToolkits 1.9.2COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6
OpenEye OEToolkits 1.9.2COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6

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InChI

InChI 1.03InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3

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InChIKey

InChI 1.03RNUXIZKXJOGYQP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits 1.9.22-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

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PDB entries

Showing all 1 items

PDB-4bfp:
Crystal structure of human tankyrase 2 in complex with WIKI4

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