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BioLiP

PDB CCD ID: HL1
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F3 N O3
InChI: InChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1
InChIKey: NXPAPTOHRVIGJL-LAUBAEHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc2ccc3c(c2cc1OC)CC(C(O3)c4cc(c(cc4F)F)F)N
OpenEye OEToolkits 2.0.4COc1cc2ccc3c(c2cc1OC)C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N
CACTVS 3.385COc1cc2ccc3O[CH]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F
CACTVS 3.385COc1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F
Name:(2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine
ChEMBL: CHEMBL3941804
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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