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BioLiP

PDB CCD ID: TRZ
Number of entries in BioLiP: 2
Chemical formula: C20 H28 O3
InChI: InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
InChIKey: YUTXECPABXNXPU-DJJJIMSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH]1[CH](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=O)CCC(=O)O)[C@H]([C@@H](C2(C)C)C)C(C)C
CACTVS 3.341CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)c1cc2c(cc1C)C(C(C2C(C)C)C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=O)CCC(=O)O)C(C(C2(C)C)C)C(C)C
Name:TRAZEOLIDE
DrugBank: DB08647
ZINC: ZINC000006522174
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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