SEQ2FUN

BioLiP

PDB CCD ID: U52
Number of entries in BioLiP: 19
Chemical formula: C24 H29 Cl N6 O3
InChI: InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+
InChIKey: GXTJETQFYHZHNB-GASCZTMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl)C
CACTVS 3.385CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2N(C)C1=O
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl)C
CACTVS 3.385CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C@@H](C)C[C@@H](C)C4)ccc2N(C)C1=O
Name:2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
ChEMBL: CHEMBL4640049
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).