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BioLiP

PDB CCD ID: QZG
Number of entries in BioLiP: 2
Chemical formula: C23 H41 N3 O5
InChI: InChI=1S/C23H41N3O5/c1-14(2)11-20(22(29)25-18(13-27)12-17-9-10-24-21(17)28)26-23(30)31-19-7-5-16(6-8-19)15(3)4/h14-20,27H,5-13H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t16-,17-,18-,19-,20-/m0/s1
InChIKey: SPCFKQMKRNNPLF-HVTWWXFQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(CC2)C(C)C
ACDLabs 12.01C(=O)(NC(CC(C)C)C(NC(CC1C(=O)NCC1)CO)=O)OC2CCC(CC2)C(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)O[CH]1CC[CH](CC1)C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(CC2)C(C)C
CACTVS 3.385CC(C)C[C@H](NC(=O)O[C@H]1CC[C@@H](CC1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Name:N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
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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