SEQ2FUN

BioLiP

PDB CCD ID: A1JA4
Number of entries in BioLiP: 1
Chemical formula: C30 H38 Cl2 N2 O4
InChI: InChI=1S/C30H38Cl2N2O4/c1-37-29(35)14-21-3-7-33(8-4-21)19-23-11-24(13-25(12-23)26-16-27(31)18-28(32)17-26)20-34-9-5-22(6-10-34)15-30(36)38-2/h11-13,16-18,21-22H,3-10,14-15,19-20H2,1-2H3
InChIKey: NDWSEVGIFGROAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7COC(=O)CC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)CC(=O)OC
CACTVS 3.385COC(=O)C[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@@H](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4
Name:methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate
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).