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- ChemComp-PGS: 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: PGS
NameName: 2-deazo-6-thiophosphate guanosine-5'-monophosphate

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Chemical information

Composition
Formula: C10H15N4O10P2S / Number of atoms: 42 / Formula weight: 445.259 / Formal charge: 1
Others

1ksz

SPG

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PGS / Model coordinates PDB-ID: 1KSZ / Replaces: SPG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)SP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03NYBPOGVUIOPXHI-KQYNXXCUSA-O

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SYSTEMATIC NAME

ACDLabs 10.049-(5-O-phosphono-beta-D-ribofuranosyl)-6-(phosphonosulfanyl)-9H-purin-1-ium
OpenEye OEToolkits 1.5.0[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-6-yl]sulfanylphosphonic acid

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PDB entries

Showing all 2 items

PDB-1ksz:
ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K

PDB-1nht:
ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI DATA COLLECTED AT 100K

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