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- ChemComp-3A8: (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3A8
NameName: (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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Chemical information

Composition
Formula: C17H13N3O2 / Number of atoms: 35 / Formula weight: 291.304 / Formal charge: 0
Others

4u0f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3A8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U0F
History
Create componentJul 15, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 12, 2014
External linksUniChem / ChemSpider / PubChem / 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=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4
CACTVS 3.385Oc1ccc(cc1)[CH]2NC(=O)c3[nH]nc(c4ccccc4)c23
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1

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InChIKey

InChI 1.03RPZICXOAOIBXJT-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
OpenEye OEToolkits 1.9.2(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

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PDB entries

Showing all 1 items

PDB-4u0f:
Hexameric HIV-1 CA in Complex with BI-2

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