SEQ2FUN

BioLiP

PDB CCD ID: UBV
Number of entries in BioLiP: 1
Chemical formula: C21 H34 N3 O7 P
InChI: InChI=1S/C21H34N3O7P/c1-5-15(4)18(20(26)27)23-19(25)17(11-14(2)3)24-32(29,30)13-22-21(28)31-12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t15-,17-,18-/m0/s1
InChIKey: WXJWRPSIWAFMIG-SZMVWBNQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.7.2CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)CC
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine
ZINC: ZINC000098209489
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).