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BioLiP

PDB CCD ID: A59
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N O3 S
InChI: InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
InChIKey: CNGQPWUWCYALEW-KAMYIIQDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
ACDLabs 12.01c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
CACTVS 3.385CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
CACTVS 3.385CCCCCc1ccc(cc1\C=C/c2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
Name:2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
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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