SEQ2FUN

BioLiP

PDB CCD ID: 4TT
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3
InChI: InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)
InChIKey: HBWXPQZQCDQNND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3
ACDLabs 12.01n4cc3c(c2c(c1ccccc1n2)CCC3)n4
Name:4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
ChEMBL: CHEMBL1929485
ZINC: ZINC000082155336
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).