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BioLiP

PDB CCD ID: Z7H
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl2 N2 O3
InChI: InChI=1S/C23H22Cl2N2O3/c1-14(2)18-12-17(6-7-21(18)29-3)30-23-19(24)10-16(11-20(23)25)27-22(28)9-15-5-4-8-26-13-15/h4-8,10-14H,9H2,1-3H3,(H,27,28)
InChIKey: NSQNWKUVCNRXBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl
CACTVS 3.385COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
ACDLabs 12.01c1(cnccc1)CC(Nc3cc(c(Oc2ccc(c(c2)C(C)C)OC)c(c3)Cl)Cl)=O
Name:N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
ChEMBL: CHEMBL4784974
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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