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BioLiP

PDB CCD ID: BFS
Number of entries in BioLiP: 4
Chemical formula: C15 H13 Br F N O2
InChI: InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
InChIKey: KFTNEILVDDUXGR-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)C(NC(=O)c2cc(F)ccc2O)C
CACTVS 3.341C[CH](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
CACTVS 3.341C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
Name:N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
ChEMBL: CHEMBL38912
DrugBank: DB02880
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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