SEQ2FUN

BioLiP

PDB CCD ID: BIW
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N2 O6
InChI: InChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)
InChIKey: AVHJWNFYNLONQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O
ACDLabs 12.01O=C(O)C5CCN(C(=O)Cn2c1c(ccc(C(=O)O)c1)c(c2c3ccoc3)C4CCCCC4)CC5
CACTVS 3.370OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O
Name:1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid
ChEMBL: CHEMBL604956
ZINC: ZINC000038851281
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).