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- ChemComp-9UV: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9UV
NameName: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

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Chemical information

Composition
Formula: C27H27ClN4O6 / Number of atoms: 65 / Formula weight: 538.979 / Formal charge: 0
Others

7snp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SNP
History
Create componentOct 29, 2021
Initial releaseMar 16, 2022
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 12.01N#C\C=C\c1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O
CACTVS 3.385Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(C=CC#N)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)C=CC#N

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SMILES CANONICAL

CACTVS 3.385Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C27H27ClN4O6/c28-21-16-20(2-1-6-29)17-23(18-21)38-24-4-3-22(36-14-10-31-8-12-35-13-9-31)19-25(24)37-15-11-32-7-5-26(33)30-27(32)34/h1-5,7,16-19H,8-15H2,(H,30,33,34)/b2-1+

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InChIKey

InChI 1.03DTELLJHPYARPQX-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
OpenEye OEToolkits 2.0.7(~{E})-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-(2-morpholin-4-ylethoxy)phenoxy]-5-chloranyl-phenyl]prop-2-enenitrile

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PDB entries

Showing all 1 items

PDB-7snp:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530)

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