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BioLiP

PDB CCD ID: MJD
Number of entries in BioLiP: 1
Chemical formula: C33 H42 F2 N4 O8 S
InChI: InChI=1S/C33H42F2N4O8S/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)46-32(37-26)36-18(3)4)14-28(40)27(9-19-7-21(34)11-22(35)8-19)38-33(41)47-30-20-10-24-25(30)16-45-31(24)44-15-20/h5-8,11-12,17-18,20,24-25,27-28,30-31,40H,9-10,13-16H2,1-4H3,(H,36,37)(H,38,41)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
InChIKey: CWXXPJPGGDAFCZ-LZEUUTFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
Name:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-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).
  • 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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