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BioLiP

PDB CCD ID: 79E
Number of entries in BioLiP: 1
Chemical formula: C21 H35 N4 O6 P
InChI: InChI=1S/C21H35N4O6P/c1-14(2)10-17(19(22)26)24-20(27)18(11-15(3)4)25-32(29,30)13-23-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H2,22,26)(H,23,28)(H,24,27)(H2,25,29,30)/t17-,18-/m0/s1
InChIKey: DYUJUGYKDAQNDY-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O
Name:JC96
ZINC: ZINC000584904968
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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