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- ChemComp-B6G: (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6G
NameName: (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate

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Chemical information

Composition
Formula: C14H21N6O8P / Number of atoms: 50 / Formula weight: 432.326 / Formal charge: 0
Others

5wmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WMM
History
Create componentAug 1, 2017
Initial releaseMar 14, 2018
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 12.01C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N
CACTVS 3.385CC(C)[CH](N)C(=O)O[P](O)(=O)O[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)OP(=O)(O)OC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N

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InChI

InChI 1.03InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1

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InChIKey

InChI 1.03PJUFCHCQTYUTMG-JDUCOKCXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate
OpenEye OEToolkits 2.0.6[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl] (2~{S})-2-azanyl-3-methyl-butanoate

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PDB entries

Showing all 1 items

PDB-5wmm:
Crystal structure of an adenylation domain interrupted by a methylation domain (AMA4) from nonribosomal peptide synthetase TioS

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