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- ChemComp-BOF: (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H... -

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Basic information

EntryDatabase: PDB chemical components / ID: BOF
NameName: (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C23H25N5O / Number of atoms: 54 / Formula weight: 387.478 / Formal charge: 0
Others

6ji4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JI4
History
Create componentFeb 26, 2019
Initial releaseFeb 26, 2020
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 12.01CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O
CACTVS 3.385C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N4C)C)C5CC5)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N([C@@H](C(=O)N4C)C)C5CC5)C

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InChI

InChI 1.03InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1

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InChIKey

InChI 1.03FHWAFMUGPZBZHB-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.6(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3~{H}-quinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-6ji4:
brd4-bd1 bound with ligand 138

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