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- ChemComp-684: 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 684
NameName: 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
Synonyms: PT684

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Chemical information

Composition
Formula: C25H23N7O3 / Number of atoms: 58 / Formula weight: 469.495 / Formal charge: 0
Others

3s7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 684 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S7A
History
Create componentJun 2, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N
CACTVS 3.370Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)

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InChIKey

InChI 1.03ORMJWSHZQMNLEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
OpenEye OEToolkits 1.7.24-[11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid

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PDB entries

Showing all 1 items

PDB-3s7a:
Human dihydrofolate reductase binary complex with PT684

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