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BioLiP

PDB CCD ID: TTX
Number of entries in BioLiP: 13
Chemical formula: C22 H30 N4 O4
InChI: InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
InChIKey: SIIRBDOFKDACOK-LFXZBHHUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=C\c2ccccc2)C)CC(C)C
CACTVS 3.341CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=C/c2ccccc2)/N(C)C1=O
OpenEye OEToolkits 1.5.0C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\c2ccccc2)/C(=O)NCC(=O)N1C)C)CC(C)C
OpenEye OEToolkits 1.5.0CC1C(=O)NC(C(=O)N(C(=Cc2ccccc2)C(=O)NCC(=O)N1C)C)CC(C)C
CACTVS 3.341CC(C)C[CH]1NC(=O)[CH](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O
Name:TENTOXIN
ZINC: ZINC000100230999
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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