SEQ2FUN

BioLiP

PDB CCD ID: K97
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O3
InChI: InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18)
InChIKey: PGNDNJYNINUQIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1
ACDLabs 12.01O=C(O)c3cc1c(c(cn1)CN2CCOCC2)cc3
OpenEye OEToolkits 1.9.2c1cc2c(cc1C(=O)O)[nH]cc2CN3CCOCC3
Name:3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
ChEMBL: CHEMBL3443419
ZINC: ZINC000040162972
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).