SEQ2FUN

BioLiP

PDB CCD ID: QKV
Number of entries in BioLiP: 2
Chemical formula: C13 H16 Br N O3
InChI: InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
InChIKey: VLYIBJZWDPQNBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OCN1CCC2(CC1)OCc3cc(Br)ccc3O2
OpenEye OEToolkits 1.7.0c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO
ACDLabs 12.01Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
Name:(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
ZINC: ZINC000066166996
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).