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BioLiP

PDB CCD ID: 83N
Number of entries in BioLiP: 2
Chemical formula: C23 H40 N4 O7
InChI: InChI=1S/C23H40N4O7/c1-13(2)18(26-22(32)34-23(3,4)5)21(31)27-11-16(33-6)10-17(27)20(30)25-15(12-28)9-14-7-8-24-19(14)29/h13-18,28H,7-12H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)/t14-,15-,16-,17-,18-/m0/s1
InChIKey: AUPBHARHTRTBTF-ATIWLJMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)OC)NC(=O)OC(C)(C)C
CACTVS 3.385CO[CH]1C[CH](N(C1)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385CO[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CC(CC1C(=O)NC(CC2CCNC2=O)CO)OC)NC(=O)OC(C)(C)C
Name:tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate;
tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-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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