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- ChemComp-C1A: (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylca... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1A
NameName: (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate)
Synonyms: 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL

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Chemical information

Composition
Formula: C14H22N8S2 / Number of atoms: 46 / Formula weight: 366.508 / Formal charge: 0
Others

2anq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ANQ
History
Create componentAug 31, 2005
Modify descriptorJun 4, 2011
Other modificationOct 10, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C
CACTVS 3.370Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
OpenEye OEToolkits 1.7.2Cc1cc(c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N

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SMILES CANONICAL

CACTVS 3.370Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N

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InChI

InChI 1.03InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)

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InChIKey

InChI 1.03UQMGTQSCMRRWFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate)
OpenEye OEToolkits 1.7.2[4-[(N-carbamimidoylcarbamimidoyl)sulfanylmethyl]-2,5-dimethyl-phenyl]methyl N-carbamimidoylcarbamimidothioate

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PDB entries

Showing all 1 items

PDB-2anq:
Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a.

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