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BioLiP

PDB CCD ID: 6GX
Number of entries in BioLiP: 4
Chemical formula: C25 H29 N3 O3
InChI: InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=O
OpenEye OEToolkits 2.0.4Cc1c(cccc1c2ccccc2)COc3ccc(c(n3)OC)CNCCNC(=O)C
ACDLabs 12.01O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C
Name:N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
ChEMBL: CHEMBL4089730
ZINC: ZINC000306122895
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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