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- ChemComp-P4Y: 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimidine-4-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4Y
NameName: 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H15N3O4 / Number of atoms: 42 / Formula weight: 361.351 / Formal charge: 0
Others

3qip

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QIP
History
Create componentFeb 8, 2011
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 12.01O=C(O)c1nc(nc(O)c1O)Cc3c2ccccc2nc3c4ccccc4
CACTVS 3.370OC(=O)c1nc(Cc2c([nH]c3ccccc23)c4ccccc4)nc(O)c1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2c(c3ccccc3[nH]2)Cc4nc(c(c(n4)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1nc(Cc2c([nH]c3ccccc23)c4ccccc4)nc(O)c1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2c(c3ccccc3[nH]2)Cc4nc(c(c(n4)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H15N3O4/c24-18-17(20(26)27)22-15(23-19(18)25)10-13-12-8-4-5-9-14(12)21-16(13)11-6-2-1-3-7-11/h1-9,21,24H,10H2,(H,26,27)(H,22,23,25)

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InChIKey

InChI 1.03JONQCFJPPWOWOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.05,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3qip:
Structure of HIV-1 reverse transcriptase in complex with an RNase H inhibitor and nevirapine

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