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BioLiP

PDB CCD ID: UBZ
Number of entries in BioLiP: 1
Chemical formula: C19 H30 N3 O7 P
InChI: InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1
InChIKey: MAJTVQOCKLWFFD-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.370CC[C@H](NC(=O)[C@H](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)CC
OpenEye OEToolkits 1.7.2CC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.7.2CCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:(2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid
ChEMBL: CHEMBL3558975
ZINC: ZINC000098209491
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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