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BioLiP

PDB CCD ID: UB3
Number of entries in BioLiP: 1
Chemical formula: C20 H32 N3 O7 P
InChI: InChI=1S/C20H32N3O7P/c1-13(2)10-16(19(25)26)22-18(24)17(14(3)4)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
InChIKey: NFEZDCCCWWWKAJ-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C(C)C)CC(C)C
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N[P@](=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine
ZINC: ZINC000058660496
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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