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BioLiP

PDB CCD ID: HZE
Number of entries in BioLiP: 2
Chemical formula: C22 H24 F2 N4 O2
InChI: InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
InChIKey: VLTSNEYKDGRFDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4
CACTVS 3.385CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4
Name:5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
ChEMBL: CHEMBL4746468
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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