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BioLiP Library

PDB CCD ID: TGT
Number of entries in BioLiP: 4
Chemical formula: C11 H17 N2 O11 P S
InChI: InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1
InChIKey: UVAAUIDYGIWLMB-HGNFPZBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)O[CH]1[CH](N)[CH](O[P](O)(O)=O)[C]2(CS[C](O)([CH]1O2)C(N)=O)C(O)=O
CACTVS 3.341CC(=O)O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N
ACDLabs 10.04O=C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N
Name:TAGETITOXIN;
(1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY LIC ACID
DrugBank: DB04788
ZINC: ZINC000012504512
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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