SEQ2FUN

BioLiP

PDB CCD ID: QAN
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N5 O3
InChI: InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1
InChIKey: NDEORODKVUYMFQ-NHCUHLMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3C(=O)NC4CCCCC4)C)c5ccco5
OpenEye OEToolkits 2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco5
CACTVS 3.385CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[CH](C1)C(=O)NC5CCCCC5
CACTVS 3.385CN1CC[C@@H](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H](C1)C(=O)NC5CCCCC5
Name:(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
ChEMBL: CHEMBL4648362
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).