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- ChemComp-XCF: 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: XCF
NameName: 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H22N4O3 / Number of atoms: 48 / Formula weight: 354.403 / Formal charge: 0
Others

3frf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XCF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FRF
History
Create componentJan 22, 2009
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 10.04n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)c3C=C[C@H](Oc3c1OC)C4CC4
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N

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InChI

InChI 1.03InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

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InChIKey

InChI 1.03HWJPWWYTGBZDEG-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.05-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 5 items

PDB-3frf:
S. aureus DHFR complexed with NADPH and iclaprim

PDB-3fy8:
Crystal Structure of Staph. aureus DHFR complexed with NADPH and AR-101

PDB-3fy9:
Staph. aureus DHFR F98Y complexed with AR-102

PDB-3fyv:
Staph. aureus DHFR complexed with NADPH and AR-102

PDB-3fyw:
Staph. aureus DHFR complexed with NADPH and AR-101

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