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BioLiP

PDB CCD ID: QZJ
Number of entries in BioLiP: 2
Chemical formula: C22 H39 N3 O5
InChI: InChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
InChIKey: FKEFWVPHLKQZHR-VMXHOPILSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO
CACTVS 3.385CC[C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
ACDLabs 12.01C(CC1C(=O)NCC1)(NC(C(CC(C)C)NC(=O)OC2CCC(CC2)CC)=O)CO
Name:N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-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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