ChemComp-3JY: [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyri...

Basic information

• Entry: Database: PDB chemical components / ID: 3JY
• Name: Name: [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid

Chemical information

Composition

Formula: C₁₃H₁₉N₂O₈P / Number of atoms: 43 / Formula weight: 362.272 / Formal charge: 0

Others

4r5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5P

History

Create component	Aug 28, 2014
Initial release	Mar 11, 2015

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Details

SMILES

• ACDLabs 12.01: O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O
• CACTVS 3.385: COC(=O)[CH](O[CH]1CC[CH](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)OC)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: COC(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)O[C@@H](C(=O)OC)P(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1

InChIKey

• InChI 1.03: VZWKSNLNIFIGPO-VDDIYKPWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
• OpenEye OEToolkits 1.7.6: [(1R)-2-methoxy-1-[(1S,3R)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxy-2-oxidanylidene-ethyl]phosphonic acid

PDB entries

Showing all 2 items

PDB-4r5p:
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor

PDB-5hro:
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE In COMPLEX WITH A DNA aptamer and an Alpha-carboxy nucleoside phosphonate inhibitor (alpha-CNP)