SEQ2FUN

BioLiP

PDB CCD ID: BFU
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Br F N3 O3
InChI: InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
InChIKey: VRAJWAGCJIXJHQ-YPMHNXCESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)c1ccc(c(c1O)C2CC2NC(=O)Nc3ccc(cn3)Br)F
CACTVS 3.341CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc3ccc(Br)cn3)c1O
OpenEye OEToolkits 1.5.0CCC(=O)c1ccc(c(c1O)[C@@H]2C[C@@H]2NC(=O)Nc3ccc(cn3)Br)F
CACTVS 3.341CCC(=O)c1ccc(F)c([CH]2C[CH]2NC(=O)Nc3ccc(Br)cn3)c1O
ACDLabs 10.04O=C(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
Name:1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA;
MSC204
DrugBank: DB07451
ZINC: ZINC000003870489
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).