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BioLiP

PDB CCD ID: A1AMO
Number of entries in BioLiP: 1
Chemical formula: C13 H27 N4 O8 P
InChI: InChI=1S/C13H27N4O8P/c1-13(2,8-25-26(22,23)24)11(20)12(21)17-4-3-9(18)15-5-6-16-10(19)7-14/h11,20H,3-8,14H2,1-2H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)
InChIKey: ZCWBBGZAVLIBIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CN
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CN
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CN)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)CN
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CN)O
Name:N-[2-(glycylamino)ethyl]-N~3~-[(2S)-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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