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- ChemComp-PSB: 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: PSB
NameName: 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-D]pyrimidin-2-yl)-N-[2-(2-(hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide

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Chemical information

Composition
Formula: C25H21N7O3S / Number of atoms: 57 / Formula weight: 499.544 / Formal charge: 0
Others

1rsd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PSB / Model coordinates PDB-ID: 1RSD
History
Create componentDec 22, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO

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InChI

InChI 1.03InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

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InChIKey

InChI 1.03IXDQOBDHBWEZOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide
OpenEye OEToolkits 1.5.03-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-e]pyrimidin-2-yl)-N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-1rsd:
DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide

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