SEQ2FUN

BioLiP

PDB CCD ID: GKG
Number of entries in BioLiP: 2
Chemical formula: C37 H47 F3 N6 O9 S
InChI: InChI=1S/C37H47F3N6O9S/c1-21-30(42-27-17-23(53-5)13-14-25(27)41-21)54-24-18-28-29(47)44-36(32(49)45-56(51,52)35(4)15-16-35)19-22(36)11-9-7-6-8-10-12-26(31(48)46(28)20-24)43-33(50)55-34(2,3)37(38,39)40/h9,11,13-14,17,22,24,26,28H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t22-,24-,26+,28+,36-/m1/s1
InChIKey: ZOQBCVXDXFPSSL-DDAYHPHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)nc2c1
OpenEye OEToolkits 2.0.6Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C
CACTVS 3.385COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)nc2c1
OpenEye OEToolkits 2.0.6Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C
ACDLabs 12.01C2CCCC=CC6C(NC(C1CC(CN1C(C(C2)NC(=O)OC(C)(C(F)(F)F)C)=O)Oc4nc3cc(OC)ccc3nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6
Name:1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate;
P4-1 (AJ-71)
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).