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BioLiP

PDB CCD ID: 4M7
Number of entries in BioLiP: 12
Chemical formula: C25 H23 N O4 S
InChI: InChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)/t31-/m1/s1
InChIKey: RWBITVLVWMQUOJ-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O
CACTVS 3.385OC(=O)c1n2CCC[S@@](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
ACDLabs 12.01OC(c1c(c3c2n1CCCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O
CACTVS 3.385OC(=O)c1n2CCC[S](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
Name:(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
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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