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- ChemComp-6CE: 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CE
NameName: 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine
Synonyms: TrpGMPS

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Chemical information

Composition
Formula: C20H24N7O6PS / Number of atoms: 59 / Formula weight: 521.487 / Formal charge: 0
Others

5ipc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IPC
History
Create componentMar 10, 2016
Initial releaseMar 15, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C3(C(C(CSP(NCCc2c1ccccc1nc2)(=O)O)OC3n4cnc5c4NC(=NC5=O)N)O)O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CS[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SCC3C(C(C(O3)n4cnc5c4NC(=NC5=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O

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InChI

InChI 1.03InChI=1S/C20H24N7O6PS/c21-20-25-17-14(18(30)26-20)23-9-27(17)19-16(29)15(28)13(33-19)8-35-34(31,32)24-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,28-29H,5-6,8H2,(H2,24,31,32)(H3,21,25,26,30)/t13-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03WJQUHDQKVRSGDO-NVQRDWNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine
OpenEye OEToolkits 2.0.4[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid

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PDB entries

Showing all 1 items

PDB-5ipc:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside thiophosphoramidate substrate complex

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