SEQ2FUN

BioLiP

PDB CCD ID: A1IYO
Number of entries in BioLiP: 4
Chemical formula: C46 H58 Br F N9 O7 S
InChI: InChI=1S/C46H57BrFN9O7S/c1-28-38(65-27-50-28)29-9-10-30(23-49-40(59)35-22-32(58)26-56(35)42(61)39(45(2,3)4)51-43(62)46(48)11-12-46)36(21-29)64-20-19-63-18-17-54-13-15-55(16-14-54)24-31-25-57-34-8-6-7-33(47)37(34)41(60)52-44(57)53(31)5/h6-10,21,25,27,32,35,39,58H,11-20,22-24,26H2,1-5H3,(H,49,59)(H,51,62)/p+1/t32-,35+,39-/m1/s1
InChIKey: AFAQQYLJIDYMCN-MNYREFGISA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[CH]6C[CH](O)CN6C(=O)[CH](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
CACTVS 3.385CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4
Name:(2~{S},4~{R})-~{N}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-4~{H}-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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).