SEQ2FUN

BioLiP

PDB CCD ID: T28
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Br N4
InChI: InChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
InChIKey: MEOWHQIIZUZBTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N
CACTVS 3.370Nc1ncc2CCCc3[nH]c4ccc(Br)cc4c3c2n1
Name:11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
ChEMBL: CHEMBL2334583
ZINC: ZINC000095592824
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).