SEQ2FUN

BioLiP

PDB CCD ID: A1EDO
Number of entries in BioLiP: 1
Chemical formula: C29 H32 Cl N5 O4
InChI: InChI=1S/C29H32ClN5O4/c1-18(33-10-12-38-13-11-33)16-34-17-24(20-4-7-26-22(14-20)19(2)32-39-26)31-29(34)25-6-9-28(36)35(25)21-5-8-27(37-3)23(30)15-21/h4-5,7-8,14-15,17-18,25H,6,9-13,16H2,1-3H3/t18-,25-/m0/s1
InChIKey: KUECYLYQFQZBBX-BVZFJXPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCC(=O)N4c5ccc(c(c5)Cl)OC)CC(C)N6CCOCC6
CACTVS 3.385COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCC(=O)N4c5ccc(c(c5)Cl)OC)C[C@H](C)N6CCOCC6
CACTVS 3.385COc1ccc(cc1Cl)N2[CH](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5
Name:(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
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).