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- ChemComp-RAR: 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: RAR
NameName: 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine
Synonyms: (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one

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Chemical information

Composition
Formula: C27H30N6O3 / Number of atoms: 66 / Formula weight: 486.566 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAR / Ideal coordinates details: Corina
History
Create componentDec 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(N2N=Cc1c(cccc1)C2CCC)\C=C\c3cc(cc(OC)c3OC)Cc4cnc(nc4N)N
CACTVS 3.341CCC[CH]1N(N=Cc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
OpenEye OEToolkits 1.5.0CCCC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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SMILES CANONICAL

CACTVS 3.341CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
OpenEye OEToolkits 1.5.0CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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InChI

InChI 1.03InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1

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InChIKey

InChI 1.03YGDVMSPWZQHNMB-NEQMZLFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 4 items

PDB-3fl8:
Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a TMP-dihydrophthalazine derivative

PDB-3m08:
Wild Type Dihydrofolate Reductase from Staphylococcus aureus with inhibitor RAB1

PDB-3m09:
F98Y TMP-resistant Dihydrofolate Reductase from Staphylococcus aureus with inhibitor RAB1

PDB-4m7v:
Dihydrofolate reductase from Enterococcus faecalis complexed with NADP(H)and RAB-propyl

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