SEQ2FUN

BioLiP

PDB CCD ID: A1IVL
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N5 O
InChI: InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
OpenEye OEToolkits 2.0.7[H]/N=C(/NCCCCC)\N/N=C/c1c[nH]c2c1cc(cc2)OC
CACTVS 3.385CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12
OpenEye OEToolkits 2.0.7CCCCCNC(=N)NN=Cc1c[nH]c2c1cc(cc2)OC
Name:Tegaserod;
1-[(~{E})-(5-methoxy-1~{H}-indol-3-yl)methylideneamino]-3-pentyl-guanidine
ChEMBL: CHEMBL76370
DrugBank: DB01079
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).