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- ChemComp-LNC: (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE-DINUCLEOTIDE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LNC
NameName: (3S)-5-(3-carboxy-3-hydroxypropyl) nicotinamide-adenine-dinucleotide
Synonyms: S-LAC-NAD+

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Chemical information

Composition
Formula: C25H33N7O17P2 / Number of atoms: 84 / Formula weight: 765.514 / Formal charge: 0
Others

5ldh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LNC / Model coordinates PDB-ID: 5LDH
History
Create componentApr 25, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 3.341NC(=O)c1cc(CC[CH](O)C(O)=O)c[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1c(c[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CCC(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cc(CC[C@H](O)C(O)=O)c[n+](c1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1c(c[n+](cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CC[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C25H33N7O17P2/c26-20-15-22(29-8-28-20)32(9-30-15)24-19(37)17(35)14(48-24)7-46-51(43,44)49-50(41,42)45-6-13-16(34)18(36)23(47-13)31-4-10(1-2-12(33)25(39)40)3-11(5-31)21(27)38/h3-5,8-9,12-14,16-19,23-24,33-37H,1-2,6-7H2,(H6-,26,27,28,29,38,39,40,41,42,43,44)/t12-,13+,14+,16+,17+,18+,19+,23+,24+/m0/s1

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InChIKey

InChI 1.03PLMTVPOYALSQOL-AMUFZZJCSA-N

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PDB entries

Showing all 1 items

PDB-5ldh:
STRUCTURE OF THE ACTIVE TERNARY COMPLEX OF PIG HEART LACTATE DEHYDROGENASE WITH S-LAC-NAD AT 2.7 ANGSTROMS RESOLUTION

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