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- ChemComp-JS2: 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: JS2
NameName: 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-
Synonyms: 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-

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Chemical information

Composition
Formula: C14H23N5O12P2 / Number of atoms: 56 / Formula weight: 515.306 / Formal charge: 0
Others

4tmf

RIB

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: JS2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TMF / Parent comp.: RIB
History
Create componentJun 18, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 13, 2015
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / PubChem / 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=C3NC=Nc1c3nc(N)n1CCCCOP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O
CACTVS 3.385Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)N)C(=O)N1

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SMILES CANONICAL

CACTVS 3.385Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 1.9.2C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](O3)O)O)O)N)C(=O)N1

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InChI

InChI 1.03InChI=1S/C14H23N5O12P2/c15-14-18-8-11(16-6-17-12(8)22)19(14)3-1-2-4-28-32(24,25)31-33(26,27)29-5-7-9(20)10(21)13(23)30-7/h6-7,9-10,13,20-21,23H,1-5H2,(H2,15,18)(H,24,25)(H,26,27)(H,16,17,22)/t7-,9-,10-,13+/m1/s1

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InChIKey

InChI 1.03PAHYBMURMGWUSG-HMMKDHSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-
OpenEye OEToolkits 1.9.2[4-(8-azanyl-6-oxidanylidene-1H-purin-9-yl)butoxy-oxidanyl-phosphoryl]

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PDB entries

Showing all 1 items

PDB-4tmf:
Crystal structure of human CD38 in complex with hydrolysed compound JMS713

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