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BioLiP

PDB CCD ID: 83W
Number of entries in BioLiP: 2
Chemical formula: C25 H44 N4 O7
InChI: InChI=1S/C25H44N4O7/c1-15(35-24(2,3)4)19(28-23(34)36-25(5,6)7)22(33)29-12-8-9-18(29)21(32)27-17(14-30)13-16-10-11-26-20(16)31/h15-19,30H,8-14H2,1-7H3,(H,26,31)(H,27,32)(H,28,34)/t15-,16+,17+,18+,19+/m1/s1
InChIKey: FREYRXXGOYXVLM-BCYZHJNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C(C(=O)N1CCCC1C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C
Name:tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;
tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]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)(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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