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BioLiP

PDB CCD ID: MRJ
Number of entries in BioLiP: 6
Chemical formula: C23 H46 N3 O8 P
InChI: InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1
InChIKey: HNUNEXIROQFTBE-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C
CACTVS 3.385CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Name:N-[2-(dodecanoylamino)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).
  • 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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