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- ChemComp-DG9: 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[... -

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Basic information

EntryDatabase: PDB chemical components / ID: DG9
NameName: 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine

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Chemical information

Composition
Formula: C27H48N9O12PS2 / Number of atoms: 99 / Formula weight: 785.827 / Formal charge: 0
Others

4dg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DG9
History
Create componentJan 30, 2012
Modify leaving atom flagJun 22, 2022
External linksUniChem / ChemSpider / 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 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C
CACTVS 3.385CC(C)[CH](N)[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](N)[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N

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InChI

InChI 1.06InChI=1S/C27H48N9O12PS2/c1-14(2)18(28)16(50-8-7-30-17(37)5-6-31-25(41)22(40)27(3,4)11-47-49(42,43)44)10-51(45,46)35-9-15-20(38)21(39)26(48-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-16,18,20-22,26,35,38-40H,5-11,28H2,1-4H3,(H,30,37)(H,31,41)(H2,29,32,33)(H2,42,43,44)/t15-,16+,18-,20-,21-,22+,26-/m1/s1

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InChIKey

InChI 1.06LAWRAYXGFUHBCH-AWSFPXBRSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentane-1-sulfonyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.7[(3~{R})-4-[[3-[2-[(2~{R},3~{R})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-4-methyl-pentan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-4dg9:
Structure of holo-PA1221, an NRPS protein containing adenylation and PCP domains bound to vinylsulfonamide inhibitor

PDB-6mg0:
Crystal structure of a 5-domain construct of LgrA in the thiolation state

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