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- ChemComp-NMD: N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: NMD
NameName: N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

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Chemical information

Composition
Formula: C30H30N6O6 / Number of atoms: 72 / Formula weight: 570.596 / Formal charge: 0
Others

1i32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NMD / Model coordinates PDB-ID: 1I32
History
Create componentFeb 21, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NCc5c4ccccc4ccc5)CO
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(NCc5cccc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NCc5cccc6c5cccc6)CO)O

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SMILES CANONICAL

CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(NCc5cccc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4NCc5cccc6c5cccc6)CO)O

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InChI

InChI 1.03InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1

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InChIKey

InChI 1.03OARVXDFNTLYMCJ-JVUUKAHWSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-(naphthalen-1-ylmethyl)adenosine
OpenEye OEToolkits 1.5.0N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxy-benzamide

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PDB entries

Showing all 1 items

PDB-1i32:
LEISHMANIA MEXICANA GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE IN COMPLEX WITH INHIBITORS

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