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BioLiP

PDB CCD ID: 2I9
Number of entries in BioLiP: 4
Chemical formula: C28 H28 N2 O5 S
InChI: InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
InChIKey: NDTWSGVXBKXSCE-ARJAWSKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
CACTVS 3.385CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
OpenEye OEToolkits 2.0.7CN(C)C(=O)/C=C\CNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
Name:(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
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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