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- ChemComp-1TP: 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-[(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TP
NameName: 1-(2-{(2S,4R,5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-carboxy-1-hydroxyethyl]-4-methyl-1,3-thiazolidin-5-yl}ethoxy)-1,1,3,3-tetrahydroxy-1lambda~5~-diphosphox-1-en-2-ium 3-oxide

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Chemical information

Composition
Formula: C15H26N4O10P2S / Number of atoms: 58 / Formula weight: 516.4 / Formal charge: 0
Others

2c3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1TP / Model coordinates PDB-ID: 2C3P
History
Create componentOct 11, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=P(O)(O)OP(=O)(O)OCCC2SC(N(Cc1cnc(nc1N)C)C2C)C(O)(C(=O)O)C
CACTVS 3.341C[CH]1[CH](CCO[P](O)(=O)O[P](O)(O)=O)S[CH](N1Cc2cnc(C)nc2N)[C](C)(O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(C(SC2C(C)(C(=O)O)O)CCOP(=O)(O)OP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1[C@H](CCO[P@](O)(=O)O[P](O)(O)=O)S[C@@H](N1Cc2cnc(C)nc2N)[C@@](C)(O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)C[N@@]2C([C@@H](S[C@@H]2[C@](C)(C(=O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C15H26N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,8,11,13,22H,4-5,7H2,1-3H3,(H,20,21)(H,26,27)(H2,16,17,18)(H2,23,24,25)/t8-,11-,13+,15+/m0/s1

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InChIKey

InChI 1.03TYOXZTVUMWOHPA-JPRMETQZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[(2R,3R,5S)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxy-propanoic acid

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PDB entries

Showing all 1 items

PDB-2c3p:
CRYSTAL STRUCTURE OF THE FREE RADICAL INTERMEDIATE OF PYRUVATE:FERREDOXIN OXIDOREDUCTASE FROM Desulfovibrio africanus

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