SEQ2FUN

BioLiP

PDB CCD ID: JGQ
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N2 O4
InChI: InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C
OpenEye OEToolkits 2.0.7CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C
CACTVS 3.385CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O
Name:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
ChEMBL: CHEMBL4594448
DrugBank: DB16200
ZINC: ZINC000223246892
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).