SEQ2FUN

BioLiP

PDB CCD ID: A1A1I
Number of entries in BioLiP: 4
Chemical formula: C46 H54 F N9 O6 S
InChI: InChI=1S/C46H54FN9O6S/c1-28-23-32(8-9-34(28)49-44-48-26-30-7-14-39(58)55(42(30)51-44)31-5-3-4-6-31)63(61,62)33-24-46(25-33)17-21-53(22-18-46)27-29-15-19-54(20-16-29)35-10-11-36-41(40(35)47)52(2)45(60)56(36)37-12-13-38(57)50-43(37)59/h7-11,14,23,26,29,31,33,37H,3-6,12-13,15-22,24-25,27H2,1-2H3,(H,48,49,51)(H,50,57,59)/t37-/m1/s1
InChIKey: PEFFWGHBPAOARC-DIPNUNPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9[C@@H]1CCC(=O)NC1=O)C
CACTVS 3.385CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13
CACTVS 3.385CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(C)c7)c(F)c13
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O)N9C1CCC(=O)NC1=O)C
ACDLabs 12.01O=C1C=Cc2cnc(nc2N1C1CCCC1)Nc1ccc(cc1C)S(=O)(=O)C1CC2(CCN(CC2)CC2CCN(CC2)c2ccc3N(C4CCC(=O)NC4=O)C(=O)N(C)c3c2F)C1
Name:(3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione
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).