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- ChemComp-EAD: {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: EAD
NameName: {(2R,3S,4R,5R)-5-[(4S)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran- ...Name: {(2R,3S,4R,5R)-5-[(4S)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Synonyms: 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE

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Chemical information

Composition
Formula: C29H36N8O15P2 / Number of atoms: 90 / Formula weight: 798.588 / Formal charge: 0
Others

2h9i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EAD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2H9I
History
Create componentJun 14, 2006
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
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

CACTVS 3.385CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.5CCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.5CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O

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InChI

InChI 1.03InChI=1S/C29H36N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,15,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H2,31,43)(H,44,45)(H,46,47)(H2,30,33,34)/t15-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1

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InChIKey

InChI 1.03KVEIKWLOSUPDGF-OYBINNFYSA-N

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PDB entries

Showing all 1 items

PDB-2h9i:
Mycobacterium tuberculosis InhA bound with ETH-NAD adduct

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