SEQ2FUN

BioLiP

PDB CCD ID: A1H8F
Number of entries in BioLiP: 1
Chemical formula: C18 H24 Cl N3 O
InChI: InChI=1S/C18H24ClN3O/c1-2-4-18(23)20-8-3-9-22-10-7-14-15-11-13(19)5-6-16(15)21-17(14)12-22/h5-6,11,21H,2-4,7-10,12H2,1H3,(H,20,23)
InChIKey: AUJJZIKBHNXABX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=O)NCCCN1CCc2c3cc(ccc3[nH]c2C1)Cl
CACTVS 3.385CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23
Name:N-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
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).