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BioLiP

PDB CCD ID: SHT
Number of entries in BioLiP: 12
Chemical formula: C13 H24 N O10 P S3
InChI: InChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1
InChIKey: CVQZOMWKHKTFCZ-UIALCFJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
CACTVS 3.341C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
ACDLabs 10.04O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C
Name:O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE
ZINC: ZINC000038321463
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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