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BioLiP

PDB CCD ID: POB
Number of entries in BioLiP: 1
Chemical formula: C6 H15 N O8 P2
InChI: InChI=1S/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16+/m0/s1
InChIKey: LSPLWPXJPPQFJE-RJPXELBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@@H](O[P@@](=O)(O[P](O)(O)=O)[C@@H](C)N)C(O)=O
ACDLabs 10.04O=P(O)(OP(=O)(OC(C(=O)O)CC)C(N)C)O
OpenEye OEToolkits 1.5.0CC[C@H](C(=O)O)O[P@](=O)([C@@H](C)N)OP(=O)(O)O
CACTVS 3.341CC[CH](O[P](=O)(O[P](O)(O)=O)[CH](C)N)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)O)OP(=O)(C(C)N)OP(=O)(O)O
Name:2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID
ZINC: ZINC000003581150
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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