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BioLiP

PDB CCD ID: GYR
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N O4 S
InChI: InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCCC3CO)CS(=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCC[C@@H]3CO)CS(=O)(=O)c4ccccc4
CACTVS 3.385Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1
ACDLabs 12.01O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
CACTVS 3.385Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[CH]4CO)cc3)c1
Name:{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL;
PF-543
ChEMBL: CHEMBL3134157
ZINC: ZINC000094568743
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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