SEQ2FUN

BioLiP

PDB CCD ID: O31
Number of entries in BioLiP: 10
Chemical formula: C38 H46 F4 N6 O9 S
InChI: InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1
InChIKey: MLSQGNCUYAMAHD-ITNVBOSISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F
CACTVS 3.385CC(C)(C)[CH]1NC(=O)O[CH]2CCC[CH]2OCC=CC(F)(F)c3nc4ccccc4nc3O[CH]5C[CH]([N](C5)C1=O)C(=O)N[C]6(C[CH]6C(F)F)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C
CACTVS 3.385CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3nc4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C(=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=O)C7(C)CC7
Name:Glecaprevir;
(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide
ChEMBL: CHEMBL3545363
DrugBank: DB13879
ZINC: ZINC000164528615
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).