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BioLiP

PDB CCD ID: B8X
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N O3 S
InChI: InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1
InChIKey: OOMBYXBTLUCTCM-DNQXCXABSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Name:2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
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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