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- ChemComp-J1D: 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridi... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: J1D
NameName: 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C23H30N12O8S / Number of atoms: 74 / Formula weight: 634.625 / Formal charge: 0
Others

4f7v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F7V
History
Create componentMay 23, 2012
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 12.01O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(=O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N
CACTVS 3.370CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C

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InChI

InChI 1.03InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1

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InChIKey

InChI 1.03QCWCABDSXQYDST-GWKRVTOESA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6N-[2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfonyl]ethylamino]-2-oxidanylidene-ethyl]-2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridine-6-carboxamide

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PDB entries

Showing all 2 items

PDB-4f7v:
Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26)

PDB-4pzv:
Crystal structure of Francisella tularensis HPPK-DHPS in complex with bisubstrate analog HPPK inhibitor J1D

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