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BioLiP

PDB CCD ID: G77
Number of entries in BioLiP: 2
Chemical formula: C33 H40 F2 N4 O7 S2
InChI: InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-26-30(13-23)47-32(37-26)36-21-3-4-21)15-28(40)27(9-18-7-19(34)10-20(35)8-18)38-33(41)46-29-12-22-11-24-25(29)16-44-31(24)45-22/h5-8,10,13,17,21-22,24-25,27-29,31,40H,3-4,9,11-12,14-16H2,1-2H3,(H,36,37)(H,38,41)/t22-,24+,25+,27+,28-,29-,31+/m1/s1
InChIKey: NIEVROCNBOLPOX-ICXDCVPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C@@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)OC1CC2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@H]3C[C@H]4[C@@H]2CO[C@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
Name:(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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