SEQ2FUN

BioLiP

PDB CCD ID: A1JA1
Number of entries in BioLiP: 1
Chemical formula: C34 H47 Cl2 N5 O2
InChI: InChI=1S/C34H47Cl2N5O2/c1-24(42)38-21-25-2-8-39(9-3-25)22-26-14-27(16-30(15-26)31-17-32(35)19-33(36)18-31)23-40-10-4-28(5-11-40)29-6-12-41(13-7-29)34(43)20-37/h14-19,25,28-29H,2-13,20-23,37H2,1H3,(H,38,42)
InChIKey: OMGCBULJCZIGPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)C5CCN(CC5)C(=O)CN
CACTVS 3.385CC(=O)NC[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)C4CCN(CC4)C(=O)CN)cc(c2)c5cc(Cl)cc(Cl)c5
CACTVS 3.385CC(=O)NC[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@H](CC3)C4CCN(CC4)C(=O)CN)cc(c2)c5cc(Cl)cc(Cl)c5
Name:~{N}-[[1-[[3-[[4-[1-(2-azanylethanoyl)piperidin-4-yl]piperidin-1-yl]methyl]-5-[3,5-bis(chloranyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
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).