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BioLiP Library

PDB CCD ID: 9MC
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N O3 S
InChI: InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1
InChIKey: SQNBJZZENOHHKX-CLJLJLNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@H]4C[C@H]4c5ccccn5
OpenEye OEToolkits 2.0.6c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
CACTVS 3.385OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
OpenEye OEToolkits 2.0.6c1ccnc(c1)[C@@H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
Name:2-[4-[4-cyclopentyl-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)(download the PDF file).
  • 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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