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BioLiP

PDB CCD ID: VVH
Number of entries in BioLiP: 2
Chemical formula: C32 H29 F2 N3 O5
InChI: InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2
InChIKey: YNAHCBRGGPSNDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)c2ccc3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cnc5)C#N)CNCCO
Name:5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
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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