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- ChemComp-BIG: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(b... -

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Basic information

EntryDatabase: PDB chemical components / ID: BIG
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
Synonyms: butylthio-DADMe-Immucillin A

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Chemical information

Composition
Formula: C16H25N5OS / Number of atoms: 48 / Formula weight: 335.468 / Formal charge: 0
Others

3dp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DP9
History
Create componentJul 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.341CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N

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SMILES CANONICAL

CACTVS 3.341CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

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InChI

InChI 1.03InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

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InChIKey

InChI 1.03LTSUEVPGSXUJHT-OLZOCXBDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.5.0(1S,3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol

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PDB entries

Showing all 6 items

PDB-3dp9:
Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin A

PDB-4f3c:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Salmonella enterica with butyl-thio-DADMe-Immucillin-A

PDB-4ffs:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Helicobacter pylori with butyl-thio-DADMe-Immucillin-A

PDB-4wkc:
Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A

PDB-5tc5:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with butylthio-DADMe-Immucillin-A and chloride

PDB-6ayr:
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A

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