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- ChemComp-64A: {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 64A
NameName: {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid

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Chemical information

Composition
Formula: C13H16N2O7 / Number of atoms: 38 / Formula weight: 312.275 / Formal charge: 0
Others

5hlf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 64A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HLF
History
Create componentJan 24, 2016
Initial releaseFeb 10, 2016
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 12.01C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2
CACTVS 3.385CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
OpenEye OEToolkits 2.0.4CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
OpenEye OEToolkits 2.0.4CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1

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InChIKey

InChI 1.03LBUPGXBDONMGHG-SFYZADRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
OpenEye OEToolkits 2.0.42-[(1~{S},3~{R})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxypropanedioic acid

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PDB entries

Showing all 1 items

PDB-5hlf:
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A 38-MER HAIRPIN TEMPLATE-PRIMER DNA APTAMER AND AN ALPHA-CARBOXYPHOSPHONATE INHIBITOR

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