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BioLiP

PDB CCD ID: XKQ
Number of entries in BioLiP: 1
Chemical formula: C24 H40 F2 N4 O6
InChI: InChI=1S/C24H40F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-18,31H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,17+,18+/m0/s1
InChIKey: WQJQYHZGBBCHOT-UXJCHEOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
CACTVS 3.385CNC(=O)[CH](O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O)NC(=O)OC
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC
CACTVS 3.385CNC(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
Name:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-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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