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- ChemComp-69X: 5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69X
NameName: 5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C19H23N6O9P / Number of atoms: 58 / Formula weight: 510.394 / Formal charge: 0
Others

7ror

Type: non-polymer / PDB classification: HETAIN / Three letter code: 69X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ROR
History
Create componentAug 2, 2021
Initial releaseJun 8, 2022
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 12.01Oc1ccc(cc1)CC(N)C(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O

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InChI

InChI 1.03InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1

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InChIKey

InChI 1.03NFCVQVDMLQEZAK-URQYDQELSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 2.0.7[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoate

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PDB entries

Showing all 1 items

PDB-7ror:
Plasmodium falciparum tyrosyl-tRNA synthetase in complex with tyrosine-AMP

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