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BioLiP

PDB CCD ID: 1WU
Number of entries in BioLiP: 2
Chemical formula: C14 H13 B F N O3
InChI: InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2
InChIKey: TUWUQFIFQVYZSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN
CACTVS 3.385NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
OpenEye OEToolkits 1.7.6B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O
Name:6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol;
6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol
ChEMBL: CHEMBL3546188
ZINC: ZINC000202367703
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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