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- ChemComp-7PM: (2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PM
NameName: (2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid

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Chemical information

Composition
Formula: C13H11N5O3S / Number of atoms: 33 / Formula weight: 317.323 / Formal charge: 0
Others

5u0z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U0Z
History
Create componentNov 28, 2016
Other modificationDec 8, 2016
Initial releaseDec 6, 2017
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 12.01c1ccc(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3
CACTVS 3.385NC1=Nc2[nH]c(S[CH](C(O)=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(S[C@@H](C(O)=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C13H11N5O3S/c14-12-16-9-7(10(19)18-12)15-13(17-9)22-8(11(20)21)6-4-2-1-3-5-6/h1-5,8H,(H,20,21)(H4,14,15,16,17,18,19)/t8-/m1/s1

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InChIKey

InChI 1.03CGEIBNIHDCYIDG-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
OpenEye OEToolkits 2.0.6(2~{R})-2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]-2-phenyl-ethanoic acid

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PDB entries

Showing all 1 items

PDB-5u0z:
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative

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