SEQ2FUN

BioLiP

PDB CCD ID: 6IN
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N2 O4
InChI: InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKey: STENXUCYNKOBHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1n(Cc2ccccc2)c3ccc(OCCCC(O)=O)cc3c1CC(N)=O
ACDLabs 10.04O=C(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)Cc3ccccc3
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCC(=O)O)CC(=O)N
Name:4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-BUTYRIC ACID
ChEMBL: CHEMBL356752
DrugBank: DB02936
ZINC: ZINC000002046971
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).