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BioLiP Library

PDB CCD ID: 868
Number of entries in BioLiP: 4
Chemical formula: C14 H28 N3 O8 P S
InChI: InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1
InChIKey: YOANCVNRLJJRIX-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)N
CACTVS 3.385C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
CACTVS 3.385C[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Name:S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
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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