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

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Basic information

EntryDatabase: PDB chemical components / ID: HCE
NameName: {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine
Synonyms: homocysteine-DADMe-Immucillin-A

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Chemical information

Composition
Formula: C16H24N6O3S / Number of atoms: 50 / Formula weight: 380.465 / Formal charge: 0
Others

4f3k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F3K
History
Create componentMay 11, 2012
Modify synonymsMay 11, 2012
Modify nameMay 14, 2012
Initial releaseMay 1, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.370N[CH](CCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1

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InChIKey

InChI 1.03DQWJHDQQDUJDLQ-WOPDTQHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-4-[[(3S,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-oxidanyl-pyrrolidin-3-yl]methylsulfanyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-4f3k:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Salmonella enterica with homocysteine-DADMe-Immucillin-A

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