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BioLiP

PDB CCD ID: TDE
Number of entries in BioLiP: 1
Chemical formula: C18 H32 N2 O7
InChI: InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1
InChIKey: FVBBTOIQETYGOA-SDNORSGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O
CACTVS 3.341CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O
ACDLabs 10.04O=C1NCC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O
CACTVS 3.341CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)N[CH]1CC[CH](O)CNC1=O
Name:(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE
ChEMBL: CHEMBL1236230
DrugBank: DB03396
ZINC: ZINC000005884811
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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