SEQ2FUN

BioLiP

PDB CCD ID: A1L58
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N6 O3
InChI: InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1
InChIKey: AGGUHEVKATZJAQ-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
CACTVS 3.385CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
OpenEye OEToolkits 2.0.7CCCCC(C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
CACTVS 3.385CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
Name:~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
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).