SEQ2FUN

BioLiP

PDB CCD ID: 4B0
Number of entries in BioLiP: 4
Chemical formula: C9 H7 Br4 N3 O
InChI: InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2
InChIKey: VXLNELSTYPRMEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO
CACTVS 3.370OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
ACDLabs 12.01Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
Name:3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
ChEMBL: CHEMBL456634
ZINC: ZINC000040379488
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).