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- ChemComp-J4F: 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4F
NameName: 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
Synonyms: 3-(4-((1-((4-chloro-1H-indol-2-yl)methyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)-6-methylpyrimidin-2-yl)propanoic acid

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Chemical information

Composition
Formula: C24H23ClN8O4 / Number of atoms: 60 / Formula weight: 522.944 / Formal charge: 0
Others

7ehn

Type: non-polymer / PDB classification: HETAIN / Three letter code: J4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EHN
History
Create componentApr 5, 2021
Initial releaseAug 11, 2021
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 3.385CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N(C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N(C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl

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InChI

InChI 1.03InChI=1S/C24H23ClN8O4/c1-12-9-18(28-17(26-12)7-8-19(34)35)29-23-30-21-20(31(23)2)22(36)33(24(37)32(21)3)11-13-10-14-15(25)5-4-6-16(14)27-13/h4-6,9-10,27H,7-8,11H2,1-3H3,(H,34,35)(H,26,28,29,30)

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InChIKey

InChI 1.03ILEKCBRCJDWEIR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ehn:
Human MTHFD2 in complex with compound 21 and 9

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