SEQ2FUN

BioLiP

PDB CCD ID: VYB
Number of entries in BioLiP: 3
Chemical formula: C9 H12 Br N O
InChI: InChI=1S/C9H12BrNO/c10-9-3-1-2-8(6-9)7-11-4-5-12/h1-3,6,11-12H,4-5,7H2
InChIKey: PWFAZOJNSCGBPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(CNCCO)ccc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)CNCCO
CACTVS 3.385OCCNCc1cccc(Br)c1
Name:2-{[(3-bromophenyl)methyl]amino}ethan-1-ol
ChEMBL: CHEMBL1740788
ZINC: ZINC000002862243
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).