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- ChemComp-HHJ: 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine -

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Basic information

EntryDatabase: PDB chemical components / ID: HHJ
NameName: 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine

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Chemical information

Composition
Formula: C21H23N7O6 / Number of atoms: 57 / Formula weight: 469.451 / Formal charge: 0
Others

4ty4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TY4
History
Create componentJul 29, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(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](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[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/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03WKHCFGWBMMFLHU-NVQRDWNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
OpenEye OEToolkits 1.9.2[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-6n3y:
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl Guanosine

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