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BioLiP

PDB CCD ID: YJI
Number of entries in BioLiP: 1
Chemical formula: C13 H27 N2 O8 P S
InChI: InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
InChIKey: IGYAFBQHDWNTQK-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO
ACDLabs 12.01O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-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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