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BioLiP

PDB CCD ID: 3ZR
Number of entries in BioLiP: 1
Chemical formula: C28 H39 Cl N3 O8 P
InChI: InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1
InChIKey: MWLFTRMZFWFMSR-HFKGTQBBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOP(=O)(C(C(CC1=CC=NC1=O)NC(=O)C(CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC
CACTVS 3.385CCO[P](=O)(OCC)[CH](O)[CH](CC1=CC=NC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CCOP(=O)([C@H]([C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC
CACTVS 3.385CCO[P](=O)(OCC)[C@@H](O)[C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
ACDLabs 12.01O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC
Name:diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
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).
  • 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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