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BioLiP Library

PDB CCD ID: 9EF
Number of entries in BioLiP: 12
Chemical formula: C13 H26 N3 O8 P
InChI: InChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKey: GTANJSAWPNEGPZ-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
Name:N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
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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