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- ChemComp-JIL: 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JIL
NameName: 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine

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Chemical information

Composition
Formula: C22H28N8O5S / Number of atoms: 64 / Formula weight: 516.573 / Formal charge: 0
Others

4mik

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JIL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MIK
History
Create componentSep 10, 2013
Initial releaseSep 10, 2014
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 12.01[O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC[CH]4Cc5ccc(cc5CN4)[N+]([O-])=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc2c(cc1[N+](=O)[O-])CNC(C2)CNCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCCNC[C@@H]4Cc5ccc(cc5CN4)[N+]([O-])=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1cc2c(cc1[N+](=O)[O-])CN[C@@H](C2)CNCCSC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14-,16-,18+,19+,22+/m0/s1

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InChIKey

InChI 1.03XTRSLZMJUJDRCM-RWAFIUBPSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
OpenEye OEToolkits 1.7.6(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]ethylsulfanylmethyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4mik:
Crystal Structure of hPNMT in Complex with bisubstrate inhibitor (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((2-(((7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl)amino)ethyl)thio)methyl)tetrahydrofuran-3,4-diol

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