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- ChemComp-J4C: (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4C
NameName: (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid
Synonyms: (4-((1-(3,4-dichlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)benzoyl)-L-glutamic acid

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Chemical information

Composition
Formula: C26H24Cl2N6O7 / Number of atoms: 65 / Formula weight: 603.411 / Formal charge: 0
Others

7ehm

Type: non-polymer / PDB classification: HETAIN / Three letter code: J4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EHM
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(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(Nc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)nc13
OpenEye OEToolkits 2.0.7Cn1c2c(nc1Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(Nc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc13
OpenEye OEToolkits 2.0.7Cn1c2c(nc1Nc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C26H24Cl2N6O7/c1-32-20-21(33(2)26(41)34(23(20)38)12-13-3-8-16(27)17(28)11-13)31-25(32)29-15-6-4-14(5-7-15)22(37)30-18(24(39)40)9-10-19(35)36/h3-8,11,18H,9-10,12H2,1-2H3,(H,29,31)(H,30,37)(H,35,36)(H,39,40)/t18-/m0/s1

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InChIKey

InChI 1.03VGQGEPKBLLWTIL-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7ehm:
Human MTHFD2 in complex with compound 21 and 15

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