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- ChemComp-J1A: 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1A
NameName: 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine

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Chemical information

Composition
Formula: C24H32N12O4S / Number of atoms: 73 / Formula weight: 584.654 / Formal charge: 0
Others

3ud5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UD5
History
Create componentNov 11, 2011
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 12.01O=C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)N
CACTVS 3.370NC1=Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1
OpenEye OEToolkits 1.7.2c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2ncc(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1
OpenEye OEToolkits 1.7.2c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O

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InChI

InChI 1.03InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1

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InChIKey

InChI 1.03KWIHONXLDHOYOZ-YMYXXHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
OpenEye OEToolkits 1.7.26-[[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethylamino]methyl]-2-azanyl-3H-pteridin-4-one

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PDB entries

Showing all 1 items

PDB-3ud5:
Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A

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