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BioLiP

PDB CCD ID: 9UV
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl N4 O6
InChI: InChI=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+
InChIKey: DTELLJHPYARPQX-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
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=C/C#N
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=CC#N
ACDLabs 12.01N#C\C=C\c1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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