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BioLiP

PDB CCD ID: W2R
Number of entries in BioLiP: 2
Chemical formula: C29 H33 Cl N6 O4
InChI: InChI=1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38)
InChIKey: WDGCQQKABPWBPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3ncnc4c3n(cc4)CCOCCO)c5
CACTVS 3.370OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn4CCOCCO)ncn3)NC(=O)NC5CCCCC5
Name:1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
ChEMBL: CHEMBL2322330
ZINC: ZINC000095585519
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)(download the PDF file).
  • 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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