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BioLiP

PDB CCD ID: A1T
Number of entries in BioLiP: 1
Chemical formula: C41 H49 N5 O2
InChI: InChI=1S/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3
InChIKey: RBZSSVVTHOATHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6
ACDLabs 10.04O=C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6
Name:5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE
ZINC: ZINC000038527089
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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