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BioLiP

PDB CCD ID: 2M1
Number of entries in BioLiP: 3
Chemical formula: C28 H47 N3 O6 S
InChI: InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1
InChIKey: UXVISWMDYFNKOC-DSITVLBTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.385CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
ACDLabs 12.01O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.385CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
Name:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide;
PHQ-Leu-Leu-Leu-vinylsulfone
ZINC: ZINC000098208206
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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