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- ChemComp-D4C: 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: D4C
NameName: 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

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Chemical information

Composition
Formula: C17H14FN5 / Number of atoms: 37 / Formula weight: 307.325 / Formal charge: 0
Others

6k70
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K70
History
Create componentJun 21, 2019
Modify model coordinates codeJun 21, 2019
Initial releaseApr 27, 2022
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

CACTVS 3.385Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F

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InChI

InChI 1.03InChI=1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)

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InChIKey

InChI 1.03HAPAUTSWUJUYGK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7f3b:
cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor.

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