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- ChemComp-2SA: 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SA
NameName: 2-[9-(3,4-dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-succinic acid
Synonyms: ADENYLOSUCCINIC ACID

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Chemical information

Composition
Formula: C14H18N5O11P / Number of atoms: 49 / Formula weight: 463.293 / Formal charge: 0
Others

1mez

Type: RNA LINKING / PDB classification: ATOMN / One letter code: N / Three letter code: 2SA / Model coordinates PDB-ID: 1MEZ
History
Create componentAug 14, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / 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(O)CC(C(=O)O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH](CC(O)=O)C(O)=O)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@@H](CC(O)=O)C(O)=O)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

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InChIKey

InChI 1.03OFBHPPMPBOJXRT-VWJPMABRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)amino]butanedioic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

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PDB entries

Showing all 4 items

PDB-1mez:
Structure of the Recombinant Mouse-Muscle Adenylosuccinate Synthetase Complexed with SAMP, GDP, SO4(2-), and Mg(2+)

PDB-2ptr:
Crystal structure of Escherichia coli adenylosuccinate lyase mutant H171A with bound adenylosuccinate substrate

PDB-2vd6:
Human adenylosuccinate lyase in complex with its substrate N6-(1,2- Dicarboxyethyl)-AMP, and its products AMP and fumarate.

PDB-5nx9:
Crystal structure of Neanderthal Adenylosuccinate Lyase (ADSL) in complex with its products AMP and fumarate

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