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BioLiP Library

PDB CCD ID: A5S
Number of entries in BioLiP: 2
Chemical formula: C15 H27 N2 O9 P S
InChI: InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1
InChIKey: YNABGOTVLHSZGL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
Name:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
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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