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BioLiP

PDB CCD ID: Y10
Number of entries in BioLiP: 3
Chemical formula: C21 H31 N O5
InChI: InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1
InChIKey: XTHOIFAGDPGJPZ-PQQJDVFMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1Cc2ccccc2C1
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1Cc2ccccc2C1)OC)O)O)O
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2ccccc2C1
ACDLabs 12.01O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
Name:(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
ChEMBL: CHEMBL1738933
ZINC: ZINC000066166121
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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