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- ChemComp-39B: (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLP... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39B
NameName: (S)-2,4-diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine

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Chemical information

Composition
Formula: C8H9B9N4 / Number of atoms: 30 / Formula weight: 258.483 / Formal charge: 1
Others

2c2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2C2T / Ambiguous flag: Yes
History
Create componentSep 30, 2005
Other modificationFeb 12, 2015
Modify descriptorSep 23, 2023
Modify chargeSep 25, 2023
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 10.04n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
CACTVS 3.385Cc1nc(N)nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%12[B]%13%14%15%16
OpenEye OEToolkits 2.0.7B123B45B167B289B31B823B966B744B622C45[C+]321Cc1c(nc(nc1N)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N)nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%12[B]%13%14%15%16
OpenEye OEToolkits 2.0.7B123B45B167B289B31B823B966B744B622[C@@]45[C+]321Cc1c(nc(nc1N)N)C

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InChI

InChI 1.06InChI=1S/C8H9B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h2H2,1H3,(H4,18,19,20,21)/q+1

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InChIKey

InChI 1.06LMKIHIJGTSLZFQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2c2t:
Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate

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