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SummaryGeometryRelated PDB entries

9UV

Summary
Name:(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
Formula:C27 H27 Cl N4 O6
Formal charge:0
Formula weight:538.979 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(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 OEToolkits2.0.7(~{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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#C\C=C\c1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O
InChIInChI1.03InChI=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+
InChIKeyInChI1.03DTELLJHPYARPQX-OWOJBTEDSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1
SMILESCACTVS3.385Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(C=CC#N)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)/C=C/C#N
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)C=CC#N

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PDB entries from 2024-09-11

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