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BioLiP

PDB CCD ID: UB2
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N3 O7 P
InChI: InChI=1S/C18H28N3O7P/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
InChIKey: RFIATXCLWWIOFV-ZFWWWQNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)C(C)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C)N[P@](=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C)CC(C)C
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine
ChEMBL: CHEMBL1236532
ZINC: ZINC000058655594
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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