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BioLiP

PDB CCD ID: XJX
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N3 O3
InChI: InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
ACDLabs 12.01O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccc(cc2C3)CN4CCN(CC4)C
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C
Name:Onalespib;
AT13387
ChEMBL: CHEMBL1214827
DrugBank: DB06306
ZINC: ZINC000043208226
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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