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BioLiP

PDB CCD ID: R03
Number of entries in BioLiP: 3
Chemical formula: C24 H30 Br N3 O
InChI: InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
InChIKey: FNZKIJOTNKEJBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12)C)cc3
OpenEye OEToolkits 1.5.0Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCCN(C)CC=C
OpenEye OEToolkits 1.5.0Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCC[N@](C)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C
Name:ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
ChEMBL: CHEMBL66424
DrugBank: DB03888
ZINC: ZINC000012504009
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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