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- ChemComp-J1I: 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropterid... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1I
NameName: 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
Synonyms: (((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid

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Chemical information

Composition
Formula: C24H35N12O8PS / Number of atoms: 81 / Formula weight: 682.649 / Formal charge: 0
Others

6an6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AN6
History
Create componentAug 17, 2017
Modify synonymsAug 17, 2017
Initial releaseAug 15, 2018
Modify synonymsMar 13, 2021
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 12.01NC=1NC(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)=O
CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
OpenEye OEToolkits 2.0.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
OpenEye OEToolkits 2.0.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C24H35N12O8PS/c1-24(2)16(31-13-18(34-24)32-23(26)33-20(13)39)21(40)27-3-4-35(10-45(41,42)43)5-6-46-7-11-14(37)15(38)22(44-11)36-9-30-12-17(25)28-8-29-19(12)36/h8-9,11,14-15,22,37-38H,3-7,10H2,1-2H3,(H,27,40)(H2,25,28,29)(H2,41,42,43)(H4,26,32,33,34,39)/t11-,14-,15-,22-/m1/s1

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InChIKey

InChI 1.03LNONYTMYGAJODO-HUYKWJOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
OpenEye OEToolkits 2.0.6[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl-[2-[(2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridin-6-yl)carbonylamino]ethyl]amino]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-6an6:
Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72

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