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BioLiP

PDB CCD ID: 6NG
Number of entries in BioLiP: 2
Chemical formula: C22 H38 N3 O5 P
InChI: InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19-/m0/s1
InChIKey: XXIXMIAOXNBYOY-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=O)CC(C)C)(=O)O
OpenEye OEToolkits 2.0.4C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C
Name:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
ZINC: ZINC000584904944
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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